Receptor
PDB id Resolution Class Description Source Keywords
2ACQ 1.76 Å EC: 1.1.1.21 AN ANION BINDING SITE IN HUMAN ALDOSE REDUCTASE: MECHANISTIC IMPLICATIONS FOR THE BINDING OF CITRATE, CACODYLATE, AND GLP HOSPHATE HOMO SAPIENS OXIDOREDUCTASE
Ref.: AN ANION BINDING SITE IN HUMAN ALDOSE REDUCTASE: ME IMPLICATIONS FOR THE BINDING OF CITRATE, CACODYLATE GLUCOSE 6-PHOSPHATE. BIOCHEMISTRY V. 33 2011 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G6P A:317;
 Valid;
 none;
 submit data
260.136 C6 H13 O9 P C([C@...
NAP A:316;
 Valid;
 none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MAR 1.8 Å EC: 1.1.1.21 REFINED 1.8 ANGSTROMS STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE POTENT INHIBITOR ZOPOLRESTAT HOMO SAPIENS OXIDOREDUCTASE(NADP)
Ref.: REFINED 1.8 A STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE POTENT INHIBITOR ZOPOLRESTAT. PROC.NATL.ACAD.SCI.USA V. 90 9847 1993
Members (123)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
2 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
4 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
5 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
6 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
7 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
8 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
10 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
11 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
12 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
13 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
14 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
15 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
16 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
17 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
18 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
19 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
20 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
21 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
22 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
23 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
24 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
25 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
26 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
27 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
28 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
29 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
30 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
32 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
33 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
35 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
36 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
38 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
40 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
41 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
42 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
43 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
44 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
45 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
47 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
48 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
51 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
53 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
54 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
56 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
57 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
58 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
59 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
60 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
61 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
62 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
63 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
64 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
65 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
67 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
68 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
69 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
70 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
71 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
74 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
75 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
76 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
77 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
78 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
81 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
82 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
83 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
84 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
85 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
86 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
87 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
88 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
89 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
90 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
91 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
92 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
94 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
95 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
97 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
98 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
99 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
100 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
101 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
102 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
103 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
104 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
105 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
106 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
107 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
108 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
109 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
110 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
112 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
113 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
114 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
115 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
116 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
117 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
118 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
119 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
120 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
121 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
122 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
123 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
70% Homology Family (108)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
2 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
4 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
5 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
6 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
7 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
8 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
10 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
11 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
12 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
13 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
14 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
15 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
16 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
17 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
18 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
19 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
20 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
21 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
22 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
23 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
24 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
25 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
26 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
27 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
28 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
29 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
30 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
32 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
33 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
35 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
36 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
38 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
39 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
40 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
41 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
42 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
43 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
44 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
45 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
47 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
48 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
51 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
53 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
54 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
56 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
57 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
58 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
59 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
60 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
61 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
62 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
63 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
64 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
65 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
67 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
68 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
69 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
70 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
71 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
72 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
74 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
75 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
76 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
77 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
78 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
81 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
82 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
83 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
84 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
85 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
86 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
87 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
88 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
89 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
90 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
91 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
92 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
93 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
94 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
95 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
96 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
97 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
98 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
102 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
103 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
105 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
106 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
107 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50% Homology Family (244)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
39 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
41 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
42 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
43 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
44 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
45 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
47 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
50 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
51 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
53 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
54 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
55 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
56 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
57 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
58 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
59 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
60 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
61 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
62 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
63 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
64 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
65 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
66 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
67 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
69 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
70 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
72 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
73 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
75 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
77 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
79 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
80 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
81 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
82 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
87 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
88 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
89 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
91 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
94 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
95 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
97 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
98 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
99 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
100 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
102 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
105 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
106 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
107 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
112 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
113 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
114 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
115 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
119 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
120 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
121 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
122 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
123 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
124 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
126 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
127 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
128 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
129 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
131 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
132 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
134 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
136 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
138 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
139 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
140 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
141 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
143 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
145 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
146 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
147 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
148 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
149 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
150 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
151 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
152 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
153 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
154 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
155 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
157 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
158 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
159 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
160 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
161 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3CMF - PDN C21 H26 O5 C[C@]12CC(....
164 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
165 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
169 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 3COT - STR C21 H30 O2 CC(=O)[C@H....
171 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
172 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
173 3UZX - AOX C19 H30 O2 C[C@]12CC[....
174 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
175 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
176 6M7K - A A G n/a n/a
177 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 2IPF - FFA C19 H28 O2 C[C@]12CC[....
179 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
180 2IPG - FFA C19 H28 O2 C[C@]12CC[....
181 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
182 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
186 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
187 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 4L1W - STR C21 H30 O2 CC(=O)[C@H....
189 4L1X - STR C21 H30 O2 CC(=O)[C@H....
190 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
193 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
196 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
197 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
198 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
199 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
200 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
201 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
203 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
207 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
208 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
211 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
213 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
214 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1Q13 - TES C19 H28 O2 C[C@]12CC[....
218 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
219 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
221 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
222 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
223 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
227 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 5ZCM - NDP DTT n/a n/a
231 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
235 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
237 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
238 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
240 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
241 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
243 1AFS - TES C19 H28 O2 C[C@]12CC[....
244 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G6P; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 M6D 1 1
3 A6P 1 1
4 BG6 1 1
5 BGP 1 1
6 G6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 4R1 0.590909 0.829787
12 GLP 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 BMX 0.55102 0.75
16 4QY 0.55102 0.75
17 16G 0.55102 0.75
18 EMZ 0.55 0.636364
19 GRF 0.547619 0.692308
20 NNG 0.530612 0.75
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 RI2 0.5 0.857143
25 D6G 0.468085 0.951219
26 GAL 0.461538 0.675
27 GIV 0.461538 0.675
28 GAL GAL 0.461538 0.675
29 BGC 0.461538 0.675
30 BGC GAL 0.461538 0.675
31 MAN 0.461538 0.675
32 WOO 0.461538 0.675
33 BMA 0.461538 0.675
34 GXL 0.461538 0.675
35 GLA 0.461538 0.675
36 GLC 0.461538 0.675
37 ALL 0.461538 0.675
38 GLC GLC 0.461538 0.675
39 N 0.444444 0.777778
40 PPC 0.442308 0.822222
41 BGC GLC GLC GLC GLC 0.433962 0.674419
42 BGC GLC GLC GLC GLC GLC 0.433962 0.674419
43 QIF 0.4 0.951219
Ligand no: 2; Ligand: NAP; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 NAD IBO 0.716667 0.972222
8 NAD TDB 0.716667 0.972222
9 A3D 0.712 0.972603
10 NBP 0.707692 0.935065
11 NHD 0.68254 0.958904
12 NJP 0.661417 0.972973
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 AMP NAD 0.606061 0.958904
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 NAJ 0.567164 0.986111
23 A2R 0.563025 0.932432
24 NDC 0.561644 0.922078
25 NA7 0.552846 0.907895
26 ODP 0.551471 0.935065
27 A2P 0.539823 0.930556
28 8ID 0.537313 0.910256
29 NAD BBN 0.525974 0.865854
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NAD CJ3 0.519231 0.835294
34 NDP 0.514493 0.922078
35 PO4 PO4 A A A A PO4 0.503937 0.930556
36 1DG 0.503401 0.922078
37 DG1 0.503401 0.922078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 XNP 0.492958 0.875
41 25L 0.492308 0.958904
42 25A 0.492063 0.972222
43 NAD NDT 0.490909 0.747368
44 NMN 0.486726 0.888889
45 NGD 0.485714 0.935065
46 9JJ 0.481707 0.8875
47 2AM 0.477876 0.891892
48 NDP DTT 0.461538 0.843373
49 ADP 0.458333 0.945205
50 ADP MG 0.454545 0.944444
51 ADP BEF 0.454545 0.944444
52 A7R 0.452555 0.846154
53 PAP 0.451613 0.931507
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 7L1 0.441558 0.777778
57 ADP PO3 0.44 0.944444
58 AGS 0.44 0.896104
59 ATP MG 0.44 0.944444
60 M33 0.439024 0.906667
61 AR6 AR6 0.438849 0.945205
62 BA3 0.438017 0.945205
63 VO4 ADP 0.4375 0.945946
64 BEF ADP 0.436508 0.918919
65 OAD 0.43609 0.92
66 ADP BMA 0.43609 0.92
67 DQV 0.435714 0.958904
68 HEJ 0.435484 0.945205
69 ATP 0.435484 0.945205
70 OOB 0.435115 0.958904
71 AP5 0.434426 0.945205
72 B4P 0.434426 0.945205
73 GAP 0.433071 0.92
74 0WD 0.432432 0.922078
75 5FA 0.432 0.945205
76 2A5 0.432 0.87013
77 AQP 0.432 0.945205
78 AT4 0.430894 0.907895
79 HQG 0.430769 0.932432
80 00A 0.428571 0.909091
81 8LQ 0.427481 0.907895
82 DAL AMP 0.427481 0.932432
83 CA0 0.427419 0.92
84 ANP MG 0.426357 0.932432
85 ALF ADP 0.426357 0.871795
86 9X8 0.425373 0.871795
87 KG4 0.424 0.92
88 ACP 0.424 0.92
89 NAJ PZO 0.423841 0.897436
90 9SN 0.423358 0.897436
91 WAQ 0.422222 0.884615
92 ACQ 0.421875 0.92
93 V3L 0.421875 0.945205
94 ADQ 0.421053 0.92
95 AR6 0.420635 0.918919
96 APR 0.420635 0.918919
97 ATP A 0.42029 0.958333
98 ATP A A A 0.42029 0.958333
99 CO7 0.419753 0.786517
100 3OD 0.419118 0.92
101 1ZZ 0.419118 0.841463
102 DLL 0.41791 0.958904
103 AD9 0.417323 0.92
104 OVE 0.416667 0.857143
105 NAX 0.416667 0.875
106 QA7 0.416667 0.896104
107 MYR AMP 0.416058 0.841463
108 AV2 0.415385 0.868421
109 A3P 0.414634 0.944444
110 NNR 0.414414 0.72973
111 ALF ADP 3PG 0.413793 0.8625
112 OMR 0.413793 0.831325
113 6YZ 0.412214 0.92
114 ANP 0.410853 0.92
115 A1R 0.410448 0.860759
116 45A 0.409836 0.893333
117 ABM 0.409836 0.893333
118 AMP 0.408333 0.944444
119 A 0.408333 0.944444
120 SON 0.408 0.933333
121 PPS 0.407692 0.829268
122 8LE 0.407692 0.896104
123 5AL 0.407692 0.932432
124 NAI 0.406897 0.909091
125 7D3 0.406504 0.857143
126 AMP MG 0.404959 0.930556
127 ADX 0.404762 0.829268
128 ATF 0.40458 0.907895
129 3UK 0.404412 0.945946
130 AMP DBH 0.404255 0.894737
131 139 0.402685 0.875
132 50T 0.401575 0.906667
133 8LH 0.401515 0.907895
134 SRP 0.401515 0.907895
135 B5V 0.40146 0.933333
136 3AM 0.4 0.90411
137 B5M 0.4 0.921053
138 A3R 0.4 0.860759
139 KMQ 0.4 0.883117
140 FA5 0.4 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: G6P; Similar ligands found: 902
No: Ligand Similarity coefficient
1 BG6 MGF 0.9939
2 G6P MGF 0.9937
3 MGF G6P 0.9937
4 3LJ 0.9924
5 1QV 0.9782
6 PZP 0.9676
7 PLP PMP 0.9676
8 PMP 0.9676
9 PLR 0.9675
10 PLP 0.9654
11 PXP 0.9644
12 NPL 0.9626
13 6HP 0.9605
14 F6P 0.9506
15 N2M 0.9502
16 F5C 0.9423
17 AMR 0.9389
18 TU0 0.9371
19 MP5 0.9360
20 F1P 0.9347
21 GT1 0.9345
22 LIP 0.9339
23 AC2 0.9336
24 SBK 0.9333
25 5WN 0.9332
26 IOP 0.9320
27 FER 0.9316
28 M02 0.9307
29 GJK 0.9307
30 NQH 0.9302
31 SG2 0.9295
32 DHC 0.9266
33 2GQ 0.9258
34 5WM 0.9255
35 X04 0.9254
36 RGG 0.9250
37 MD6 0.9247
38 STT 0.9240
39 KLV 0.9233
40 9F8 0.9231
41 L21 0.9227
42 SYE 0.9224
43 PTS 0.9222
44 CMU 0.9210
45 NPA 0.9202
46 ARP 0.9195
47 V1T 0.9195
48 F1X 0.9192
49 5ER 0.9191
50 M3Q 0.9190
51 5WS 0.9187
52 H35 0.9186
53 8MP 0.9185
54 EYA 0.9184
55 G1P 0.9181
56 3Y7 0.9180
57 5OO 0.9179
58 IOS 0.9172
59 I2E 0.9171
60 ZON 0.9169
61 9BF 0.9163
62 YF3 0.9162
63 ALN 0.9158
64 JP2 0.9156
65 GPM 0.9154
66 IPD 0.9152
67 TA6 0.9151
68 2JK 0.9151
69 3D3 0.9150
70 GO8 0.9149
71 QMS 0.9149
72 P0P 0.9147
73 APS 0.9140
74 HPT 0.9140
75 ZIP 0.9136
76 2LT 0.9135
77 F52 0.9135
78 NIY 0.9135
79 ETV 0.9134
80 BDI 0.9134
81 GZV 0.9133
82 EYY 0.9133
83 1VQ 0.9133
84 K25 0.9132
85 Q5M 0.9131
86 CPW 0.9130
87 EBQ 0.9129
88 JV4 0.9125
89 CGW 0.9124
90 TOM 0.9122
91 MBP 0.9122
92 ZZ2 0.9117
93 B61 0.9116
94 3RI 0.9115
95 DY5 0.9115
96 CFA 0.9115
97 CCV 0.9113
98 ZHA 0.9112
99 DXK 0.9111
100 GC2 0.9111
101 3GX 0.9109
102 CHQ 0.9108
103 CLU 0.9106
104 0SY 0.9101
105 3IB 0.9100
106 CTE 0.9098
107 EVF 0.9095
108 O2Y 0.9094
109 FF2 0.9093
110 DTE 0.9090
111 NTF 0.9089
112 57O 0.9087
113 68A 0.9086
114 XFE 0.9085
115 PVQ 0.9085
116 F6R 0.9085
117 GFP 0.9084
118 N7I 0.9084
119 8U3 0.9083
120 QUB 0.9082
121 55D 0.9082
122 A5P 0.9082
123 XCG 0.9081
124 KWB 0.9081
125 GA2 0.9080
126 6J9 0.9080
127 ZRL 0.9080
128 790 0.9078
129 OUB 0.9076
130 PVK 0.9076
131 FUZ 0.9075
132 NW1 0.9075
133 M1P 0.9075
134 2HC 0.9073
135 C9M 0.9072
136 2VQ 0.9072
137 96Z 0.9070
138 HA6 0.9068
139 3VX 0.9065
140 EXL 0.9065
141 I59 0.9065
142 DTR 0.9063
143 61M 0.9063
144 YO5 0.9062
145 SXX 0.9062
146 4OG 0.9059
147 TRP 0.9059
148 6J5 0.9059
149 5P3 0.9057
150 MXD 0.9055
151 3D8 0.9055
152 363 0.9054
153 P80 0.9053
154 4Z9 0.9052
155 EYV 0.9052
156 LTN 0.9052
157 KTW 0.9052
158 ZEC 0.9051
159 KF5 0.9049
160 6Q3 0.9048
161 ZEZ 0.9047
162 4FE 0.9047
163 5NN 0.9046
164 GXG 0.9045
165 3IL 0.9044
166 EXR 0.9044
167 LOT 0.9043
168 T6Z 0.9043
169 ZRK 0.9043
170 X0T 0.9039
171 4GP 0.9038
172 7I2 0.9038
173 5WT 0.9038
174 6GP 0.9038
175 UQ1 0.9037
176 GP1 0.9037
177 9GP 0.9036
178 LL1 0.9035
179 TMG 0.9035
180 CR1 0.9034
181 B4O 0.9030
182 7L4 0.9029
183 M7P 0.9027
184 GI1 0.9027
185 22L 0.9026
186 I4D 0.9025
187 5E5 0.9025
188 IL5 0.9025
189 F34 0.9024
190 6DP 0.9023
191 H4B 0.9021
192 C9E 0.9019
193 JVA 0.9018
194 8VR 0.9017
195 EYM 0.9017
196 ITW 0.9016
197 B41 0.9016
198 5V7 0.9016
199 FWD 0.9015
200 CIY 0.9014
201 IBM 0.9014
202 2KU 0.9011
203 F40 0.9011
204 ZME 0.9011
205 GRX 0.9011
206 E9S 0.9010
207 BY5 0.9010
208 BIO 0.9008
209 DAH 0.9006
210 MUX 0.9005
211 YOF 0.9005
212 YE7 0.9005
213 8NX 0.9005
214 EGR 0.9003
215 QH3 0.9003
216 MPP 0.9001
217 HBI 0.9001
218 7PJ 0.9000
219 CX4 0.9000
220 TRF 0.8999
221 NBV 0.8999
222 EYJ 0.8999
223 54X 0.8998
224 78U 0.8997
225 8W9 0.8996
226 IAC 0.8993
227 ALX 0.8993
228 F06 0.8992
229 C0W 0.8990
230 HC4 0.8990
231 MFZ 0.8987
232 7AP 0.8984
233 GI3 0.8984
234 HJB 0.8983
235 CWD 0.8982
236 AGP 0.8981
237 9E3 0.8980
238 3WJ 0.8980
239 HWD 0.8979
240 C4E 0.8977
241 ONZ 0.8976
242 EXD 0.8975
243 N91 0.8974
244 ZYQ 0.8973
245 CC5 0.8971
246 MQB 0.8971
247 A5Q 0.8970
248 7MX 0.8967
249 6ZW 0.8965
250 1Q4 0.8964
251 HVE 0.8964
252 67Y 0.8964
253 56N 0.8963
254 0FK 0.8963
255 M5H 0.8962
256 4AB 0.8961
257 K3Q 0.8961
258 YIH 0.8960
259 5O5 0.8960
260 EVO 0.8960
261 P4L 0.8960
262 X1P 0.8959
263 FT6 0.8959
264 MMS 0.8958
265 BWD 0.8958
266 HBO 0.8958
267 4WF 0.8957
268 KYN 0.8957
269 28S 0.8957
270 EXG 0.8957
271 5TY 0.8956
272 LEU PRO 0.8956
273 B23 0.8954
274 1X8 0.8953
275 NCV 0.8952
276 DER 0.8951
277 GI4 0.8951
278 1BW 0.8949
279 STV 0.8949
280 ZEA 0.8947
281 CIP 0.8947
282 SKF 0.8946
283 0FR 0.8945
284 A4V 0.8945
285 2FX 0.8944
286 BB4 0.8943
287 PE2 0.8943
288 2QU 0.8942
289 D9Z 0.8942
290 ESI 0.8941
291 M01 0.8941
292 TB8 0.8940
293 GL1 0.8940
294 NAG 0.8939
295 OSB 0.8939
296 TSR 0.8938
297 505 0.8937
298 P7Y 0.8936
299 DEZ 0.8934
300 R9Y 0.8934
301 URI 0.8931
302 S8G 0.8931
303 GO2 0.8931
304 BGN 0.8931
305 NHT 0.8928
306 LJ4 0.8928
307 QIV 0.8927
308 3AK 0.8927
309 MPU 0.8927
310 ALE 0.8927
311 IBC 0.8926
312 5B2 0.8925
313 SJK 0.8925
314 S7G 0.8924
315 KP2 0.8924
316 5OF 0.8924
317 FNA 0.8923
318 NOK 0.8922
319 78P 0.8921
320 3D1 0.8920
321 IWD 0.8920
322 PMM 0.8919
323 MNP 0.8917
324 PIQ 0.8917
325 HHS 0.8916
326 5WU 0.8915
327 3DT 0.8915
328 KG1 0.8913
329 CL9 0.8913
330 EUH 0.8912
331 LJ3 0.8911
332 ZYV 0.8910
333 QR2 0.8910
334 JYK 0.8910
335 DBS 0.8908
336 92O 0.8908
337 1QP 0.8907
338 X0U 0.8906
339 ZIQ 0.8906
340 RKV 0.8905
341 MUK 0.8905
342 P81 0.8905
343 MJ5 0.8904
344 657 0.8903
345 OX2 0.8903
346 JF2 0.8902
347 KYA 0.8902
348 5JT 0.8902
349 3B4 0.8901
350 NBG 0.8900
351 8HC 0.8899
352 78Y 0.8898
353 JYW 0.8898
354 D1Y 0.8897
355 MDR 0.8897
356 GXD 0.8897
357 XIF XYP 0.8897
358 3EB 0.8896
359 GB4 0.8896
360 MTS 0.8895
361 N88 0.8895
362 9KH 0.8894
363 8GK 0.8894
364 2K8 0.8893
365 XYP XIF 0.8893
366 8Y7 0.8893
367 NGS 0.8893
368 B5A 0.8893
369 7ZL 0.8892
370 CH8 0.8892
371 2UD 0.8890
372 FPL 0.8890
373 JYT 0.8889
374 0DF 0.8889
375 4Z1 0.8888
376 VYM 0.8887
377 S3C 0.8887
378 3M8 0.8884
379 CDY 0.8884
380 A1Y 0.8884
381 8G6 0.8883
382 RVE 0.8882
383 KED 0.8882
384 GL6 0.8881
385 M78 0.8880
386 YTX 0.8880
387 AY4 0.8879
388 MQG 0.8879
389 Y3L 0.8877
390 FYR 0.8876
391 NEO 0.8876
392 NYJ 0.8876
393 VM1 0.8875
394 CUH 0.8874
395 IYR 0.8874
396 BHS 0.8874
397 4NS 0.8873
398 EV2 0.8873
399 TLG 0.8872
400 K37 0.8871
401 NB1 0.8870
402 LP8 0.8870
403 PYU 0.8869
404 FY8 0.8868
405 4BL 0.8868
406 5GT 0.8867
407 4B0 0.8867
408 HRM 0.8867
409 JYE 0.8866
410 TL6 0.8866
411 NAL 0.8865
412 NLA 0.8865
413 TZP 0.8864
414 B21 0.8864
415 B2E 0.8863
416 MFR 0.8862
417 52F 0.8862
418 R52 0.8861
419 B56 0.8861
420 JF1 0.8861
421 RUG 0.8860
422 4KR 0.8860
423 2JX 0.8860
424 H2B 0.8860
425 6FB 0.8859
426 R5P 0.8858
427 CXH 0.8858
428 CKU 0.8858
429 4MX 0.8858
430 BPY 0.8857
431 L3L 0.8857
432 DG2 0.8856
433 X48 0.8855
434 5RP 0.8855
435 SNY 0.8854
436 XQI 0.8853
437 N1E 0.8852
438 DX5 0.8850
439 NEU 0.8850
440 Z25 0.8850
441 EUE 0.8850
442 4BX 0.8849
443 GC3 0.8849
444 BM3 0.8848
445 NFM 0.8848
446 RP3 0.8847
447 JOV 0.8847
448 AX3 0.8846
449 4BY 0.8845
450 JR2 0.8845
451 BGU 0.8844
452 P2L 0.8844
453 GZ2 0.8844
454 ENG 0.8841
455 TOH 0.8841
456 96R 0.8841
457 CG8 0.8839
458 0W1 0.8839
459 4KL 0.8837
460 57D 0.8837
461 BQ2 0.8836
462 PW1 0.8834
463 CMG 0.8833
464 4XF 0.8833
465 AZY 0.8832
466 RES 0.8832
467 2P3 0.8832
468 NGT 0.8830
469 1PS 0.8829
470 2O6 0.8829
471 5F5 0.8827
472 4TP 0.8827
473 GNG 0.8826
474 12R 0.8826
475 DHY 0.8825
476 AVX 0.8822
477 Q9T 0.8822
478 NDG 0.8821
479 UAY 0.8821
480 3ZB 0.8820
481 2FD 0.8820
482 BP7 0.8820
483 3L1 0.8819
484 5FL 0.8819
485 HWH 0.8818
486 UFO 0.8818
487 ASE 0.8817
488 3JM 0.8817
489 3SU 0.8816
490 26E 0.8816
491 GI2 0.8814
492 7EH 0.8814
493 4NP 0.8813
494 ANC 0.8812
495 1V1 0.8811
496 39Z 0.8811
497 AZC 0.8811
498 0JD 0.8810
499 8XL 0.8810
500 7ZC 0.8810
501 PNP 0.8810
502 1A7 0.8810
503 833 0.8810
504 STZ 0.8809
505 YX1 0.8809
506 JCZ 0.8809
507 LR2 0.8806
508 0OK 0.8806
509 1FE 0.8806
510 JY2 0.8805
511 FSU 0.8805
512 EY7 0.8804
513 IPT 0.8804
514 535 0.8803
515 QBM 0.8803
516 6TJ 0.8802
517 E7R 0.8802
518 YE6 0.8801
519 M3W 0.8801
520 AAN 0.8801
521 TLM 0.8801
522 0J5 0.8801
523 WLH 0.8801
524 NVU 0.8800
525 20D 0.8799
526 TNX 0.8798
527 S0G 0.8798
528 8NB 0.8797
529 II4 0.8797
530 1V3 0.8797
531 2QV 0.8797
532 3N0 0.8796
533 E7S 0.8795
534 MUR 0.8795
535 E35 0.8795
536 977 0.8795
537 5SP 0.8795
538 THM 0.8793
539 AVA 0.8793
540 5AD 0.8793
541 GNM 0.8792
542 9B3 0.8792
543 MIL 0.8792
544 JBZ 0.8791
545 HPP 0.8789
546 RNK 0.8788
547 JXK 0.8788
548 89J 0.8788
549 1V4 0.8787
550 2LX 0.8786
551 B4L 0.8786
552 EQA 0.8785
553 P9E 0.8785
554 5TZ 0.8784
555 AHC 0.8783
556 S7P 0.8783
557 ZZZ 0.8783
558 X2M 0.8782
559 9UL 0.8782
560 FTV 0.8782
561 4FF 0.8781
562 5F1 0.8781
563 2DL 0.8780
564 S0D 0.8779
565 5E4 0.8779
566 4CN 0.8778
567 YIP 0.8778
568 3C4 0.8777
569 TCA 0.8777
570 CNI 0.8775
571 GDL 0.8775
572 JTA 0.8775
573 HH6 0.8774
574 DFL 0.8774
575 K68 0.8772
576 M3F 0.8772
577 SSY 0.8771
578 DK1 0.8770
579 HFT 0.8769
580 PPT 0.8768
581 A6W 0.8768
582 RSV 0.8767
583 AMQ 0.8765
584 SLY 0.8764
585 0QW 0.8763
586 0UL 0.8762
587 XEN 0.8762
588 4NR 0.8762
589 GNV 0.8762
590 TZM 0.8762
591 JTH 0.8761
592 209 0.8761
593 MJW 0.8761
594 M4B 0.8761
595 PA5 0.8760
596 6QF 0.8759
597 344 0.8759
598 96U 0.8758
599 W8G 0.8758
600 H2W 0.8757
601 A73 0.8756
602 LSQ 0.8755
603 MIG 0.8754
604 S60 0.8753
605 BK9 0.8752
606 NWD 0.8752
607 AJD 0.8752
608 1U7 0.8750
609 ZSP 0.8747
610 S0E 0.8747
611 ESX 0.8747
612 38E 0.8746
613 LTM 0.8746
614 DI6 0.8746
615 NGW 0.8745
616 PH2 0.8745
617 Q0K 0.8744
618 UNJ 0.8744
619 VXX 0.8744
620 2D2 0.8743
621 B86 0.8742
622 5F8 0.8742
623 GAT 0.8741
624 LEL 0.8741
625 26C 0.8741
626 9ZE 0.8741
627 7MK 0.8740
628 BEU 0.8740
629 W8L 0.8740
630 S7D 0.8740
631 4MB 0.8739
632 3N1 0.8739
633 TQU 0.8737
634 BNX 0.8736
635 BZE 0.8735
636 PRL 0.8733
637 L07 0.8733
638 DDU 0.8731
639 JXT 0.8728
640 2T4 0.8727
641 AKD 0.8726
642 SQ4 0.8726
643 BC3 0.8725
644 LQG 0.8724
645 TCR 0.8724
646 2L2 0.8724
647 NZ9 0.8724
648 Q9P 0.8723
649 SZ5 0.8723
650 15N 0.8722
651 3JC 0.8721
652 CBE 0.8719
653 A6H 0.8719
654 PHE 0.8719
655 PBA 0.8718
656 HQ6 0.8718
657 6DQ 0.8718
658 HHV 0.8718
659 848 0.8718
660 LDP 0.8716
661 428 0.8716
662 9JT 0.8716
663 6HO 0.8716
664 LWS 0.8716
665 TYR 0.8715
666 M3L 0.8715
667 S24 0.8715
668 3IP 0.8714
669 XRS 0.8714
670 C82 0.8713
671 CKI 0.8713
672 M9N 0.8712
673 B0K 0.8712
674 M6Z 0.8712
675 CKA 0.8712
676 ATX 0.8709
677 IS2 0.8708
678 S0W 0.8708
679 SRO 0.8707
680 25O 0.8707
681 BZM 0.8707
682 2O8 0.8706
683 27B 0.8706
684 VT3 0.8705
685 A5H 0.8704
686 ZYW 0.8704
687 7GP 0.8704
688 WV7 0.8703
689 22T 0.8703
690 Y0V 0.8703
691 QZ8 0.8702
692 MS0 0.8701
693 4F8 0.8701
694 0DN 0.8700
695 36E 0.8700
696 PFF 0.8699
697 CSN 0.8699
698 EMU 0.8698
699 DT7 0.8698
700 EQW 0.8697
701 XIZ 0.8697
702 DTY 0.8696
703 1SS 0.8696
704 ENO 0.8695
705 JND 0.8694
706 JTF 0.8694
707 MAJ 0.8693
708 ELH 0.8693
709 YEX 0.8693
710 PPY 0.8693
711 LNR 0.8693
712 HE8 0.8691
713 ET0 0.8691
714 CDJ 0.8691
715 TMC 0.8689
716 14W 0.8688
717 5VU 0.8688
718 LVD 0.8688
719 EZL 0.8688
720 3VS 0.8687
721 AP6 0.8686
722 6C9 0.8685
723 3WN 0.8683
724 3WO 0.8683
725 MOK 0.8683
726 HHR 0.8682
727 25F 0.8681
728 E9L 0.8681
729 0J4 0.8679
730 TSS 0.8678
731 2M8 0.8678
732 AOY 0.8677
733 K97 0.8676
734 FCW 0.8676
735 BIE 0.8675
736 NFZ 0.8675
737 9VQ 0.8674
738 BA5 0.8674
739 54F 0.8673
740 6KT 0.8673
741 M4E 0.8672
742 3F4 0.8671
743 OLU 0.8671
744 6C8 0.8670
745 EV3 0.8670
746 SQ7 0.8667
747 AYS 0.8667
748 SIZ 0.8667
749 QME 0.8667
750 L22 0.8666
751 DNQ 0.8665
752 4ME 0.8665
753 CUT 0.8665
754 K82 0.8664
755 H7Y 0.8662
756 P9I 0.8662
757 E9P 0.8661
758 NLQ 0.8661
759 LLT 0.8661
760 UKV 0.8661
761 2WU 0.8661
762 R9G 0.8660
763 9CE 0.8660
764 3WL 0.8659
765 3GC 0.8659
766 1VK 0.8659
767 AUY 0.8658
768 BHM 0.8658
769 S98 0.8658
770 LI7 0.8656
771 AEH 0.8655
772 H4E 0.8654
773 OA4 0.8654
774 92P 0.8654
775 HHT 0.8651
776 HXY 0.8650
777 F90 0.8650
778 C53 0.8649
779 AH9 0.8649
780 GB5 0.8648
781 0XR 0.8647
782 JVQ 0.8647
783 SSM 0.8646
784 4GU 0.8645
785 CG 0.8645
786 4I8 0.8643
787 JF8 0.8643
788 KMY 0.8643
789 12T 0.8642
790 YIE 0.8641
791 8RK 0.8637
792 TXW 0.8637
793 R1P 0.8637
794 9R5 0.8635
795 6C5 0.8634
796 1F1 0.8634
797 HA5 0.8633
798 7VY 0.8633
799 ADN 0.8633
800 0OP 0.8632
801 M1Z 0.8631
802 DUR 0.8630
803 JVS 0.8627
804 6PG 0.8627
805 IA2 0.8624
806 SOJ 0.8624
807 MCY 0.8623
808 A 0.8623
809 BSA 0.8622
810 L46 0.8621
811 MPK 0.8620
812 S0I 0.8620
813 C2Y 0.8620
814 EOL 0.8619
815 XYP XYP 0.8618
816 IQU 0.8618
817 FZM 0.8617
818 GWM 0.8617
819 JVN 0.8616
820 ID2 0.8615
821 A2G 0.8615
822 5TO 0.8614
823 MW5 0.8614
824 ZYR 0.8614
825 7NU 0.8614
826 S7A 0.8613
827 36M 0.8613
828 JHY 0.8612
829 YKG 0.8612
830 289 0.8612
831 DCZ 0.8610
832 CH9 0.8609
833 LAO 0.8609
834 2UZ 0.8607
835 NGO 0.8606
836 3N4 0.8603
837 XI7 0.8601
838 E1P 0.8601
839 8HH 0.8601
840 ARG 0.8599
841 GVY 0.8598
842 DX2 0.8595
843 E4P 0.8594
844 1X4 0.8592
845 HCI 0.8592
846 CX6 0.8592
847 IQQ 0.8588
848 2SK 0.8587
849 A7H 0.8587
850 CK2 0.8586
851 DX7 0.8585
852 GNW 0.8585
853 AM1 0.8582
854 4AU 0.8578
855 2NJ 0.8578
856 L5D 0.8578
857 DRG 0.8576
858 UXH 0.8576
859 N3W 0.8573
860 A5E 0.8573
861 774 0.8573
862 ISC 0.8573
863 THA 0.8572
864 S8A 0.8571
865 AXX 0.8569
866 ETS 0.8568
867 F2W 0.8567
868 8OB 0.8567
869 U7E 0.8566
870 293 0.8565
871 NKI 0.8565
872 G6Q 0.8564
873 PBG 0.8562
874 LO1 0.8561
875 SYR 0.8558
876 9KZ 0.8558
877 NOS 0.8558
878 6ZX 0.8558
879 CDG 0.8556
880 DNC 0.8553
881 E1K 0.8552
882 DC5 0.8552
883 FDP 0.8551
884 512 0.8551
885 JRB 0.8546
886 8DA 0.8545
887 BP3 0.8545
888 CP6 0.8544
889 HX8 0.8543
890 DNA 0.8541
891 JGB 0.8538
892 HJ8 0.8538
893 9H2 0.8537
894 SCT 0.8536
895 42R 0.8535
896 GF4 0.8533
897 9FE 0.8532
898 NGA 0.8530
899 64E 0.8526
900 H75 0.8523
901 3R6 0.8513
902 GJB 0.8512
Ligand no: 2; Ligand: NAP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TXD 0.9146
2 6V0 0.9079
3 AP0 0.8967
4 TXE 0.8646
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MAR; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1MAR; Ligand: ZST; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand Sequence Similarity
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