Receptor
PDB id Resolution Class Description Source Keywords
2j8t 0.82 Å EC: 1.1.1.21 HUMAN ALDOSE REDUCTASE IN COMPLEX WITH NADP AND CITRATE AT 0 ANGSTROM HOMO SAPIENS OXIDOREDUCTASE NADP CITRATE
Ref.: THE ATOMIC RESOLUTION STRUCTURE OF HUMAN ALDOSE RED REVEALS THAT REARRANGEMENT OF A BOUND LIGAND ALLOWS OPENING OF THE SAFETY-BELT LOOP. ACTA CRYSTALLOGR.,SECT.D V. 63 665 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:1317;
A:1318;
 Valid;
Valid;
 none;
none;
 submit data
189.1 C6 H5 O7 C(C(=...
NAP A:1316;
 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: FLC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FLC 1 1
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: FLC; Similar ligands found: 945
No: Ligand Similarity coefficient
1 CIT 1.0000
2 AKG 1.0000
3 PAF 1.0000
4 2IT 1.0000
5 NTC 0.9905
6 7A3 0.9740
7 7A2 0.9685
8 TRC 0.9655
9 TRA 0.9628
10 GLY ASP 0.9594
11 1AL 0.9566
12 NCD 0.9546
13 ICT 0.9527
14 NFQ 0.9417
15 ATH 0.9415
16 P4B 0.9381
17 HCA 0.9379
18 DMO 0.9370
19 GLY LEU 0.9344
20 PDC 0.9334
21 NTM 0.9327
22 CCB 0.9325
23 MAH 0.9316
24 AN0 0.9310
25 GBN 0.9307
26 OTD 0.9303
27 3S4 0.9296
28 EKN 0.9290
29 QM1 0.9270
30 7QD 0.9258
31 XQB 0.9257
32 CAX 0.9256
33 ORO 0.9250
34 ENL 0.9245
35 QIC 0.9244
36 AOR 0.9239
37 2CG 0.9239
38 0FA 0.9237
39 4TE 0.9233
40 5XB 0.9229
41 V6F 0.9203
42 PHT 0.9198
43 NLG 0.9192
44 DOR 0.9192
45 IPM 0.9191
46 5UK 0.9190
47 NQM 0.9189
48 8WQ 0.9188
49 OIA 0.9185
50 87L 0.9178
51 HCT 0.9176
52 MIC 0.9174
53 NLQ 0.9174
54 GJS 0.9170
55 0GY 0.9165
56 GM7 0.9163
57 KLW 0.9163
58 5XR 0.9158
59 R1P 0.9157
60 LSA 0.9155
61 VPR 0.9151
62 ALA LEU 0.9150
63 JKZ 0.9150
64 AVI 0.9149
65 OMD 0.9147
66 KTA 0.9144
67 AVO 0.9143
68 40F 0.9140
69 4WK 0.9136
70 HMQ 0.9135
71 6XI 0.9130
72 KAI 0.9125
73 GLY PRO 0.9121
74 FOT 0.9120
75 8VN 0.9119
76 256 0.9118
77 PCV 0.9113
78 2D3 0.9112
79 OXC 0.9112
80 TEN 0.9110
81 QAS 0.9110
82 OAF 0.9108
83 HJ7 0.9108
84 2AL 0.9106
85 YQA 0.9103
86 SIF 0.9103
87 NIG 0.9098
88 GZ8 0.9098
89 J01 0.9095
90 0F9 0.9094
91 CDT 0.9091
92 AIN 0.9085
93 PD2 0.9084
94 D1X 0.9083
95 5HY 0.9082
96 8G0 0.9081
97 791 0.9080
98 7NI 0.9078
99 DII 0.9074
100 PFL 0.9069
101 HNQ 0.9068
102 G88 0.9067
103 QAT 0.9063
104 MEV 0.9059
105 42C 0.9058
106 F69 0.9054
107 FA3 0.9053
108 XQK 0.9052
109 ONR 0.9051
110 TSA 0.9050
111 DQA 0.9046
112 GNL 0.9043
113 NSG 0.9043
114 4ME 0.9042
115 DNC 0.9040
116 FRU 0.9039
117 GTR 0.9037
118 IJZ 0.9037
119 OVM 0.9036
120 AVJ 0.9036
121 HJP 0.9036
122 K2P 0.9033
123 GTC 0.9032
124 6NT 0.9032
125 CDV 0.9031
126 AW5 0.9031
127 GV9 0.9025
128 5FN 0.9024
129 BRR 0.9023
130 AKH 0.9023
131 L14 0.9022
132 AH8 0.9021
133 LT8 0.9020
134 3NY 0.9019
135 QPR 0.9019
136 DNF 0.9017
137 AQK 0.9015
138 AME 0.9014
139 OW4 0.9014
140 SKM 0.9013
141 HQ9 0.9013
142 PRZ 0.9010
143 O2A 0.9010
144 0JD 0.9010
145 6R8 0.9010
146 2BX 0.9007
147 SXS 0.9007
148 ALA PRO 0.9005
149 5CU 0.9004
150 3AL 0.9004
151 SF9 0.9002
152 Q6T 0.9001
153 UNC 0.9000
154 4RW 0.8993
155 FX1 0.8992
156 KJU 0.8989
157 S2T 0.8988
158 7ZE 0.8987
159 R9S 0.8986
160 34D 0.8984
161 SER THR 0.8981
162 3PO 0.8981
163 X1E 0.8980
164 SOE 0.8979
165 F12 0.8976
166 2ZM 0.8975
167 DHK 0.8974
168 ADA 0.8973
169 JAW 0.8972
170 0HO 0.8972
171 5NI 0.8969
172 GDE 0.8967
173 1F1 0.8967
174 0LH 0.8966
175 7WR 0.8966
176 0HN 0.8966
177 41K 0.8966
178 N8P 0.8963
179 9PY 0.8963
180 GAL 0.8962
181 EPR 0.8962
182 329 0.8962
183 C5A 0.8960
184 8GL 0.8957
185 Z5P 0.8955
186 GXL 0.8954
187 9FL 0.8953
188 2FT 0.8949
189 SF6 0.8949
190 FBG 0.8949
191 IPZ 0.8947
192 KJM 0.8946
193 DOB 0.8946
194 DIG 0.8945
195 DG2 0.8943
196 8XQ 0.8942
197 FA0 0.8941
198 W81 0.8940
199 GLO 0.8939
200 1PL 0.8939
201 ODO 0.8939
202 6NI 0.8939
203 2FG 0.8936
204 HZQ 0.8936
205 1CO 0.8935
206 293 0.8934
207 VNL 0.8934
208 3MF 0.8932
209 FA6 0.8931
210 PRE 0.8928
211 495 0.8928
212 KDF 0.8928
213 PQK 0.8927
214 9KH 0.8927
215 9SE 0.8927
216 SSC 0.8926
217 BHA 0.8925
218 PNZ 0.8924
219 URC 0.8923
220 RAT 0.8921
221 HLZ 0.8921
222 5WY 0.8920
223 OEM 0.8920
224 091 0.8919
225 M75 0.8918
226 OW7 0.8918
227 5ZZ 0.8917
228 2ZQ 0.8917
229 12B 0.8916
230 BDF 0.8916
231 LFR 0.8916
232 2HU 0.8913
233 NGO 0.8913
234 T2D 0.8913
235 5OB 0.8913
236 MT0 0.8912
237 3IT 0.8911
238 HA5 0.8911
239 X09 0.8911
240 GIV 0.8910
241 IPB 0.8910
242 HHT 0.8908
243 REL 0.8906
244 ICO 0.8906
245 3A9 0.8905
246 RSM 0.8905
247 PSV 0.8903
248 NGT 0.8903
249 HLD 0.8903
250 6CS 0.8902
251 60Q 0.8900
252 ZZ8 0.8900
253 SR4 0.8899
254 4M0 0.8899
255 JDN 0.8899
256 0GZ 0.8898
257 CBF 0.8896
258 IAC 0.8895
259 5GU 0.8895
260 JB8 0.8894
261 GLG 0.8893
262 ASC 0.8893
263 HDL 0.8892
264 TSR 0.8892
265 3MB 0.8891
266 ABI 0.8890
267 N7P 0.8890
268 PEZ 0.8889
269 40H 0.8888
270 2MN 0.8887
271 BZ3 0.8887
272 B09 0.8885
273 ANN 0.8885
274 RNS 0.8884
275 TSS 0.8884
276 1U1 0.8883
277 M44 0.8882
278 C2U 0.8882
279 8WO 0.8881
280 B0D 0.8879
281 6LW 0.8877
282 RNT 0.8876
283 J9Q 0.8874
284 KDG 0.8873
285 SC2 0.8873
286 6JN 0.8873
287 GLA 0.8873
288 DBX 0.8873
289 APG 0.8872
290 4P0 0.8869
291 4A5 0.8869
292 LAO 0.8868
293 2ED 0.8867
294 97T 0.8867
295 9DG 0.8867
296 8GK 0.8866
297 TVP 0.8865
298 XSP 0.8865
299 2PG 0.8865
300 APZ 0.8863
301 KYA 0.8862
302 GCU 0.8862
303 0OC 0.8862
304 FF3 0.8861
305 CN0 0.8860
306 15N 0.8860
307 IT9 0.8859
308 X8Z 0.8857
309 OHP 0.8855
310 SER PRO 0.8855
311 TEP 0.8854
312 S76 0.8854
313 MTL 0.8854
314 GCO 0.8853
315 149 0.8852
316 FHN 0.8851
317 3OC 0.8850
318 YIO 0.8849
319 5RN 0.8849
320 XYH 0.8849
321 TIU 0.8849
322 AMH 0.8849
323 EMZ 0.8848
324 RXA 0.8848
325 BDP 0.8848
326 E5X 0.8847
327 Q7A 0.8847
328 FUD 0.8845
329 AI2 0.8844
330 2TQ 0.8844
331 290 0.8844
332 IFG 0.8843
333 PSJ 0.8843
334 1GN 0.8842
335 A13 0.8842
336 141 0.8841
337 FIX 0.8840
338 MQB 0.8840
339 7D2 0.8839
340 NGW 0.8839
341 210 0.8839
342 2H5 0.8838
343 3DM 0.8838
344 3HG 0.8837
345 5XC 0.8837
346 RD4 0.8836
347 DA4 0.8836
348 KMH 0.8835
349 EV0 0.8835
350 2F6 0.8835
351 ET2 0.8833
352 PPK 0.8833
353 CWJ 0.8832
354 NVU 0.8832
355 OVV 0.8829
356 NAG 0.8829
357 0CG 0.8829
358 M0Q 0.8828
359 12T 0.8826
360 GAF 0.8826
361 QSH 0.8826
362 MLE 0.8825
363 CFP 0.8824
364 TAG 0.8824
365 GLY MET 0.8823
366 AHB 0.8823
367 PX7 0.8823
368 SDD 0.8822
369 TAR 0.8822
370 ES0 0.8822
371 15L 0.8821
372 GCB 0.8820
373 DX4 0.8820
374 4WL 0.8820
375 ISD 0.8819
376 Q71 0.8819
377 BZ2 0.8818
378 AZA 0.8818
379 8VE 0.8818
380 X1R 0.8818
381 MBG 0.8817
382 39U 0.8816
383 D07 0.8816
384 AZG 0.8816
385 F31 0.8816
386 SOL 0.8816
387 MS9 0.8816
388 2FY 0.8815
389 X6X 0.8814
390 4AA 0.8814
391 MUC 0.8814
392 7UC 0.8814
393 M2K 0.8813
394 MB1 0.8813
395 1U5 0.8813
396 MMA 0.8813
397 LPK 0.8812
398 NZ2 0.8812
399 XAN 0.8811
400 BMA 0.8810
401 9CA 0.8809
402 NGA 0.8809
403 ZOL 0.8809
404 EUG 0.8808
405 152 0.8808
406 Q88 0.8808
407 FBU 0.8808
408 G4D 0.8808
409 SLC 0.8808
410 DZX 0.8808
411 ES2 0.8807
412 RPQ 0.8807
413 NQ 0.8807
414 GUN 0.8806
415 SYA 0.8806
416 BK9 0.8806
417 212 0.8806
418 AHD 0.8806
419 GLR 0.8805
420 GTL 0.8805
421 FA1 0.8805
422 GTQ 0.8804
423 H6B 0.8804
424 TPO 0.8803
425 NTZ 0.8803
426 5DL 0.8803
427 XX3 0.8803
428 IUP 0.8803
429 RM1 0.8803
430 NLA 0.8802
431 GAB 0.8801
432 TLA 0.8801
433 GCV 0.8801
434 QBK 0.8800
435 S24 0.8800
436 EU7 0.8800
437 RIM 0.8800
438 8TX 0.8799
439 2O6 0.8799
440 DCO 0.8799
441 5LD 0.8798
442 463 0.8798
443 AFS 0.8797
444 6KT 0.8797
445 INE 0.8796
446 FPK 0.8794
447 KDO 0.8794
448 VK3 0.8793
449 7VS 0.8792
450 94W 0.8791
451 OVP 0.8791
452 KBB 0.8791
453 I3A 0.8791
454 3HB 0.8790
455 8EW 0.8789
456 449 0.8788
457 4HC 0.8788
458 JJQ 0.8787
459 BFM 0.8786
460 IGA 0.8786
461 NZ3 0.8786
462 2A7 0.8786
463 CS2 0.8786
464 27L 0.8785
465 SHA 0.8785
466 A2F 0.8785
467 M5N 0.8785
468 K5W 0.8784
469 ESP 0.8784
470 5RG 0.8784
471 5RP 0.8784
472 ZXD 0.8784
473 92P 0.8783
474 4P5 0.8783
475 F0J 0.8783
476 P23 0.8783
477 ASO 0.8782
478 1X7 0.8782
479 NCT 0.8781
480 HA7 0.8781
481 IOS 0.8781
482 M1E 0.8780
483 53C 0.8780
484 DHS 0.8780
485 DY8 0.8780
486 TT4 0.8779
487 NID 0.8779
488 PA1 0.8779
489 3NT 0.8777
490 GLF 0.8777
491 4AV 0.8777
492 5NU 0.8775
493 SRO 0.8775
494 RES 0.8775
495 GOG 0.8775
496 1IT 0.8774
497 PXL 0.8773
498 0RN 0.8772
499 3C7 0.8772
500 NOJ 0.8771
501 NHC 0.8771
502 N2I 0.8769
503 XIY 0.8768
504 BGT 0.8768
505 AMG 0.8768
506 CLW 0.8768
507 M5E 0.8766
508 NOY 0.8765
509 DBH 0.8765
510 2SX 0.8765
511 1LQ 0.8765
512 EVA 0.8764
513 N5J 0.8764
514 7Y3 0.8764
515 XAZ 0.8764
516 BCU 0.8763
517 AJ2 0.8763
518 G2F 0.8763
519 B5D 0.8762
520 GLC 0.8762
521 AFR 0.8761
522 AUD 0.8761
523 J9W 0.8760
524 SOR 0.8760
525 GIM 0.8760
526 V55 0.8759
527 DBJ 0.8759
528 SWA 0.8759
529 9MG 0.8759
530 LQ2 0.8758
531 FUC 0.8758
532 AS3 0.8757
533 K2Q 0.8757
534 7HP 0.8757
535 L5V 0.8757
536 6DP 0.8757
537 FE DB1 0.8756
538 HHA 0.8756
539 1SQ 0.8756
540 II6 0.8754
541 6TZ 0.8753
542 G8M 0.8753
543 5IQ 0.8752
544 9RH 0.8752
545 EYK 0.8752
546 BGC 0.8752
547 MZM 0.8752
548 MR1 0.8752
549 M5B 0.8751
550 3R9 0.8751
551 C2Y 0.8751
552 M0W 0.8750
553 3C1 0.8750
554 MAJ 0.8750
555 1NP 0.8748
556 ROR 0.8748
557 H42 0.8747
558 M1Q 0.8747
559 45L 0.8746
560 0P6 0.8745
561 YH7 0.8745
562 ALL 0.8745
563 GIO 0.8745
564 SJ5 0.8745
565 9TZ 0.8744
566 3M0 0.8744
567 1FF 0.8744
568 VGD 0.8744
569 7N0 0.8744
570 F9Y 0.8744
571 4ZA 0.8744
572 52C 0.8743
573 YTX 0.8743
574 23J 0.8743
575 3C2 0.8742
576 ECG 0.8742
577 MFU 0.8742
578 PE0 0.8742
579 56D 0.8741
580 6FZ 0.8740
581 APS 0.8740
582 BPS 0.8740
583 FYU 0.8740
584 A9O 0.8739
585 GCS 0.8739
586 N2Z 0.8739
587 G5V 0.8738
588 A29 0.8738
589 3HP 0.8737
590 YSO 0.8737
591 GTZ 0.8736
592 4NG 0.8736
593 CSN 0.8735
594 3HA 0.8735
595 H62 0.8734
596 EA1 0.8734
597 DHI 0.8734
598 790 0.8734
599 4BZ 0.8733
600 MJ2 0.8733
601 5DI 0.8732
602 Q24 0.8731
603 UAN 0.8731
604 4TU 0.8730
605 2M5 0.8730
606 1P8 0.8729
607 DJN 0.8728
608 3F0 0.8728
609 XEN 0.8728
610 J9T 0.8727
611 HQJ 0.8727
612 KIF 0.8726
613 MVL 0.8726
614 DIE 0.8726
615 4HM 0.8726
616 AZ8 0.8726
617 4NM 0.8725
618 SNO 0.8724
619 2C0 0.8724
620 428 0.8724
621 MEW 0.8723
622 B2Y 0.8722
623 AQO 0.8722
624 5Q0 0.8722
625 RNO 0.8721
626 5M0 0.8721
627 ES1 0.8721
628 GLU 0.8720
629 BTY 0.8720
630 M5K 0.8719
631 IFL 0.8719
632 K2T 0.8718
633 CTL 0.8718
634 P22 0.8718
635 ESX 0.8718
636 8S0 0.8717
637 VOH 0.8717
638 CKA 0.8717
639 3CR 0.8716
640 DXG 0.8716
641 HTP 0.8716
642 GZL 0.8715
643 0UT 0.8715
644 4XV 0.8715
645 FBB 0.8714
646 4FS 0.8714
647 54G 0.8714
648 G3F 0.8714
649 QX4 0.8714
650 FOC 0.8713
651 A3M 0.8713
652 8ZE 0.8712
653 75K 0.8712
654 3S6 0.8711
655 GLY CYS 0.8711
656 KIA 0.8710
657 KIB 0.8710
658 3C4 0.8709
659 SN4 0.8708
660 FH2 0.8708
661 HMU 0.8706
662 4I8 0.8706
663 5WX 0.8706
664 4CS 0.8706
665 JRB 0.8706
666 92K 0.8706
667 PHY 0.8705
668 MHK 0.8705
669 7MU 0.8704
670 HIS 0.8704
671 TNX 0.8704
672 NDG 0.8703
673 HBU 0.8703
674 289 0.8703
675 3MG 0.8703
676 8XL 0.8703
677 3TJ 0.8702
678 JR2 0.8702
679 GOX 0.8702
680 36R 0.8702
681 03V 0.8702
682 2C2 0.8701
683 069 0.8701
684 KBG 0.8699
685 3BU 0.8698
686 MNP 0.8698
687 ARP 0.8698
688 4NB 0.8697
689 5JQ 0.8696
690 2AQ 0.8695
691 COU 0.8695
692 43W 0.8695
693 BPN 0.8695
694 ADE 0.8694
695 3AB 0.8692
696 ES5 0.8692
697 HH5 0.8691
698 0W8 0.8691
699 1SV 0.8690
700 PEY 0.8690
701 7FF 0.8689
702 JTH 0.8689
703 3MV 0.8689
704 3R6 0.8688
705 ICB 0.8688
706 F4E 0.8686
707 MO8 0.8686
708 VXX 0.8686
709 MAN 0.8686
710 BCK 0.8685
711 GIF 0.8684
712 CTS 0.8684
713 51R 0.8684
714 20J 0.8683
715 1Z8 0.8683
716 NMJ 0.8683
717 LDP 0.8683
718 ZGL 0.8682
719 GYP 0.8681
720 B2J 0.8681
721 AOS 0.8680
722 308 0.8680
723 3PG 0.8680
724 AGK 0.8679
725 FDK 0.8679
726 MT5 0.8678
727 XXG 0.8678
728 A2G 0.8678
729 CKU 0.8677
730 717 0.8676
731 AEZ 0.8675
732 9ZE 0.8674
733 M4E 0.8673
734 7HQ 0.8673
735 SR1 0.8672
736 49N 0.8672
737 KFH 0.8672
738 DPF 0.8670
739 12M 0.8670
740 SVD 0.8669
741 9FE 0.8669
742 787 0.8668
743 AEH 0.8668
744 1P3 0.8668
745 HQD 0.8668
746 PHB 0.8668
747 FP1 0.8667
748 CFF 0.8665
749 2LY 0.8665
750 OCH 0.8665
751 MUA 0.8664
752 CNL 0.8664
753 PAB 0.8663
754 TRP 0.8663
755 HPA 0.8663
756 5MK 0.8663
757 M74 0.8662
758 I6G 0.8662
759 SYV 0.8662
760 1M2 0.8662
761 4JQ 0.8661
762 7Q1 0.8661
763 GT0 0.8661
764 B55 0.8660
765 ZZT 0.8660
766 SEP 0.8659
767 XH2 0.8659
768 QMS 0.8659
769 GYE 0.8659
770 2BG 0.8658
771 IOP 0.8658
772 DEW 0.8658
773 9R5 0.8656
774 IF7 0.8656
775 LCN 0.8656
776 61O 0.8654
777 M1H 0.8654
778 DMJ 0.8653
779 8GC 0.8652
780 BM3 0.8652
781 NPO 0.8652
782 DHB 0.8652
783 4VY 0.8652
784 8H8 0.8650
785 7ME 0.8650
786 GVM 0.8650
787 ZON 0.8647
788 NDH 0.8647
789 NOK 0.8647
790 F34 0.8647
791 M1P 0.8647
792 FBV 0.8646
793 1L5 0.8646
794 SRT 0.8645
795 LGC 0.8645
796 CFA 0.8645
797 BZJ 0.8645
798 LRH 0.8642
799 LT3 0.8642
800 EOL 0.8642
801 6VD 0.8641
802 2AS 0.8641
803 67X 0.8640
804 HMH 0.8640
805 BBK 0.8639
806 BZS 0.8638
807 QDK 0.8638
808 XLS 0.8638
809 R20 0.8638
810 XUL 0.8637
811 IFP 0.8637
812 24B 0.8636
813 GDL 0.8635
814 P84 0.8635
815 HYA 0.8635
816 49O 0.8634
817 NBG 0.8634
818 MWP 0.8634
819 MCO 0.8633
820 GC2 0.8632
821 B62 0.8631
822 MNM 0.8630
823 ASF 0.8630
824 Q07 0.8629
825 261 0.8629
826 5HN 0.8628
827 AX3 0.8628
828 UFV 0.8627
829 AHR 0.8627
830 SMN 0.8627
831 ONL 0.8626
832 4JT 0.8625
833 46P 0.8625
834 CIP 0.8625
835 GLL 0.8625
836 ZZ3 0.8624
837 DGJ 0.8624
838 4XS 0.8623
839 HXX 0.8623
840 GJP 0.8620
841 5RO 0.8620
842 VM1 0.8619
843 BTE 0.8619
844 259 0.8618
845 3Z8 0.8617
846 DAL DAL 0.8616
847 3SK 0.8616
848 PJW 0.8616
849 TQU 0.8615
850 PTO 0.8615
851 DS0 0.8615
852 3PF 0.8614
853 6M4 0.8614
854 SYG 0.8614
855 G2H 0.8613
856 GRO 0.8613
857 DQU 0.8612
858 RM4 0.8612
859 GLN 0.8612
860 SHG 0.8610
861 PZI 0.8610
862 DIU 0.8610
863 FBW 0.8609
864 HDH 0.8609
865 EHM 0.8608
866 3U4 0.8607
867 PZM 0.8607
868 5QX 0.8605
869 2CZ 0.8604
870 XCZ 0.8603
871 5QY 0.8603
872 M3Q 0.8602
873 SAL 0.8602
874 FUL 0.8602
875 BZX 0.8601
876 ZB1 0.8600
877 HC4 0.8600
878 FBF 0.8598
879 DHY 0.8598
880 G1P 0.8595
881 RB0 0.8595
882 LNR 0.8595
883 44V 0.8594
884 3BZ 0.8594
885 GZQ 0.8591
886 7CT 0.8590
887 JKE 0.8589
888 WCE 0.8588
889 S7J 0.8588
890 ZWZ 0.8587
891 9BF 0.8587
892 BE2 0.8587
893 KG1 0.8587
894 INO 0.8584
895 5LA 0.8582
896 XYL 0.8582
897 ARW 0.8582
898 JAA 0.8580
899 1LN 0.8579
900 FCB 0.8578
901 MYJ 0.8577
902 9FQ 0.8576
903 57O 0.8575
904 RIB 0.8575
905 K6H 0.8575
906 4NC 0.8574
907 2B4 0.8573
908 4FA 0.8573
909 SNE 0.8572
910 E1P 0.8572
911 YRL 0.8569
912 3GQ 0.8568
913 4RU 0.8567
914 2LP 0.8567
915 J6W 0.8565
916 8NX 0.8565
917 3FH 0.8564
918 N3W 0.8564
919 R8V 0.8564
920 E7Z 0.8564
921 173 0.8563
922 JND 0.8561
923 8OZ 0.8560
924 8WT 0.8560
925 RMN 0.8559
926 X1P 0.8553
927 5VJ 0.8552
928 2HO 0.8552
929 TTL 0.8551
930 5NS 0.8550
931 AC6 0.8548
932 XX2 0.8548
933 TNE 0.8544
934 7MK 0.8542
935 JZ4 0.8542
936 36E 0.8539
937 ISJ 0.8536
938 PXM 0.8532
939 AOZ 0.8526
940 T9G 0.8521
941 HBD 0.8521
942 UFO 0.8516
943 UNJ 0.8512
944 X05 0.8512
945 5GT 0.8508
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
APoc FAQ
Feedback