Receptor
PDB id Resolution Class Description Source Keywords
4JIR 2 Å EC: 1.1.1.21 CRYSTAL STRUCTURE OF ALDOSE REDUCTASE (AKR1B1) COMPLEXED WIT AND EPALRESTAT HOMO SAPIENS TIM BARREL OXIDOREDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INCOMPLEX
Ref.: INHIBITOR SELECTIVITY BETWEEN ALDO-KETO REDUCTASE SUPERFAMILY MEMBERS AKR1B10 AND AKR1B1: ROLE OF TRP (TRP111). FEBS LETT. V. 587 3681 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EPR A:401;
 Valid;
 none;
 ic50 = 0.021 uM
319.399 C15 H13 N O3 S2 C/C(=...
NAP A:404;
 Valid;
 none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:402;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
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: EPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EPR 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: EPR; Similar ligands found: 314
No: Ligand Similarity coefficient
1 86L 0.9455
2 NAG 0.9403
3 NOK 0.9370
4 HHT 0.9368
5 54Z 0.9358
6 NDG 0.9324
7 TNX 0.9267
8 GZQ 0.9256
9 IFG 0.9253
10 BEU 0.9250
11 S24 0.9209
12 NFM 0.9205
13 DJN 0.9201
14 NGT 0.9194
15 A2G 0.9182
16 MS9 0.9148
17 2CL 0.9137
18 KP6 0.9136
19 GNL 0.9132
20 YI6 0.9132
21 PSJ 0.9132
22 LTM 0.9125
23 NGW 0.9111
24 9KH 0.9096
25 BDP 0.9088
26 GDL 0.9070
27 2AL 0.9063
28 57O 0.9061
29 CFA 0.9057
30 AMH 0.9055
31 DOB 0.9050
32 UA5 0.9049
33 NGA 0.9040
34 K82 0.9038
35 HXX 0.9037
36 4HP 0.9030
37 2A9 0.9028
38 3DM 0.9027
39 ST2 0.9019
40 3C4 0.9017
41 SNG 0.9012
42 OMD 0.9012
43 NGO 0.9011
44 4TU 0.9010
45 3XR 0.9004
46 FXH 0.9004
47 3BU 0.9000
48 GT0 0.9000
49 CN0 0.9000
50 ASO 0.8996
51 2FY 0.8995
52 NOJ 0.8991
53 GCU 0.8983
54 ODO 0.8980
55 IPB 0.8979
56 AOS 0.8971
57 SBK 0.8968
58 GLO 0.8967
59 SHG 0.8962
60 FLC 0.8962
61 FA0 0.8961
62 R9S 0.8957
63 INE 0.8953
64 IAC 0.8953
65 DIE 0.8953
66 SOE 0.8952
67 PQK 0.8950
68 5CU 0.8950
69 4AA 0.8949
70 VOH 0.8949
71 2KA 0.8948
72 IFL 0.8946
73 HHH 0.8942
74 HQ9 0.8937
75 AEG 0.8932
76 GC3 0.8931
77 8WO 0.8930
78 BHA 0.8929
79 MNM 0.8926
80 FRU 0.8925
81 4M0 0.8924
82 BM3 0.8923
83 GLC 0.8922
84 BGC 0.8922
85 NOY 0.8921
86 KIA 0.8919
87 6FZ 0.8917
88 NSG 0.8917
89 3MG 0.8914
90 88L 0.8913
91 F34 0.8912
92 PFL 0.8912
93 0JD 0.8911
94 GSY 0.8909
95 GC2 0.8906
96 TSR 0.8903
97 PXM 0.8903
98 LOG 0.8902
99 HMH 0.8895
100 4VY 0.8890
101 2C2 0.8885
102 EVA 0.8884
103 UEG 0.8884
104 IT9 0.8882
105 TAG 0.8882
106 LCN 0.8876
107 G2F 0.8876
108 GCV 0.8872
109 61M 0.8870
110 5FN 0.8869
111 AES 0.8866
112 MAN 0.8861
113 24B 0.8860
114 ZZT 0.8860
115 12T 0.8860
116 URC 0.8859
117 CTS 0.8858
118 DHY 0.8856
119 091 0.8855
120 KIB 0.8854
121 PA1 0.8853
122 CSN 0.8851
123 LGC 0.8851
124 AH8 0.8849
125 GCB 0.8846
126 GCS 0.8845
127 FYU 0.8843
128 BDF 0.8843
129 67X 0.8842
130 NLA 0.8839
131 ROR 0.8838
132 GAL 0.8837
133 TSS 0.8833
134 0LH 0.8832
135 9R5 0.8831
136 HMU 0.8828
137 GZ8 0.8828
138 8TX 0.8820
139 LPK 0.8817
140 BMA 0.8814
141 PRF 0.8811
142 GLY PRO 0.8811
143 PRZ 0.8809
144 0F9 0.8809
145 GLA 0.8807
146 BBK 0.8806
147 NVU 0.8806
148 MAG 0.8803
149 P84 0.8803
150 REL 0.8802
151 PXL 0.8801
152 QAS 0.8797
153 QUS 0.8796
154 1P8 0.8795
155 4A5 0.8794
156 IV2 0.8793
157 NSP 0.8790
158 IOS 0.8788
159 5WZ 0.8787
160 I3E 0.8786
161 Z5P 0.8786
162 OQC 0.8784
163 AIN 0.8784
164 94B 0.8783
165 BCU 0.8783
166 ASC 0.8782
167 EUG 0.8782
168 ICT 0.8781
169 EV3 0.8781
170 TYL 0.8779
171 SRT 0.8778
172 23J 0.8775
173 RB5 0.8773
174 5HY 0.8771
175 JXZ 0.8767
176 MTL 0.8766
177 PZM 0.8765
178 CLU 0.8763
179 BL0 0.8762
180 FUD 0.8761
181 LYL 0.8760
182 2K8 0.8757
183 ANN 0.8756
184 TWO 0.8755
185 ICB 0.8754
186 ST3 0.8754
187 R1P 0.8752
188 948 0.8750
189 OHP 0.8749
190 GLF 0.8749
191 1F1 0.8747
192 TYE 0.8745
193 FX1 0.8743
194 AFR 0.8742
195 2LY 0.8740
196 X09 0.8738
197 9PY 0.8738
198 ISD 0.8738
199 AHR 0.8736
200 ES2 0.8735
201 G5V 0.8734
202 W81 0.8734
203 DIG 0.8733
204 SDF 0.8732
205 327 0.8726
206 GXY 0.8726
207 3R6 0.8724
208 HDH 0.8722
209 6ME 0.8721
210 RBJ 0.8720
211 4AV 0.8720
212 JXW 0.8718
213 6LW 0.8718
214 PNZ 0.8718
215 PH2 0.8717
216 RM1 0.8712
217 SJ5 0.8710
218 K3Q 0.8710
219 SOR 0.8709
220 RNS 0.8709
221 8H8 0.8708
222 M3Q 0.8705
223 92P 0.8705
224 MQB 0.8701
225 YRL 0.8701
226 B53 0.8699
227 4FA 0.8696
228 ZON 0.8696
229 G3F 0.8695
230 MCO 0.8693
231 X0W 0.8692
232 3N1 0.8691
233 XEN 0.8690
234 OIA 0.8688
235 2GS 0.8688
236 ST1 0.8686
237 GZL 0.8684
238 DFB 0.8683
239 AEF 0.8682
240 0FN 0.8680
241 TRC 0.8679
242 5GU 0.8677
243 KBG 0.8676
244 CWJ 0.8675
245 NCD 0.8674
246 X8Z 0.8669
247 KDG 0.8669
248 C5A 0.8667
249 ZB1 0.8667
250 3M0 0.8667
251 94W 0.8662
252 4Z4 0.8661
253 2LP 0.8655
254 42J 0.8651
255 GWM 0.8649
256 C2Y 0.8646
257 F52 0.8645
258 SHA 0.8643
259 PPT 0.8643
260 FIX 0.8642
261 ALL 0.8642
262 TXW 0.8638
263 2BX 0.8637
264 GM7 0.8633
265 X1P 0.8632
266 ZZZ 0.8630
267 N4E 0.8628
268 AAN 0.8627
269 1LN 0.8624
270 OA3 0.8623
271 15N 0.8619
272 5XB 0.8618
273 44V 0.8618
274 15L 0.8617
275 6KT 0.8617
276 SF9 0.8616
277 ZZI 0.8615
278 OW7 0.8613
279 MIG 0.8612
280 44W 0.8610
281 IOP 0.8609
282 QAT 0.8607
283 4HM 0.8605
284 L14 0.8603
285 4JQ 0.8603
286 261 0.8601
287 YKG 0.8600
288 OTD 0.8600
289 RNO 0.8598
290 S8A 0.8597
291 M4S 0.8595
292 PAC 0.8594
293 GF4 0.8592
294 6VD 0.8592
295 E7Z 0.8587
296 GJS 0.8585
297 QY9 0.8584
298 7QS 0.8580
299 CPZ 0.8580
300 D3M 0.8577
301 8ZE 0.8572
302 HA5 0.8567
303 QM1 0.8567
304 XUL 0.8567
305 SNO 0.8566
306 GCO 0.8562
307 JZ4 0.8545
308 SF6 0.8543
309 PZI 0.8542
310 BZJ 0.8538
311 KBZ 0.8535
312 N2I 0.8529
313 GCW 0.8528
314 NID 0.8514
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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