Receptor
PDB id Resolution Class Description Source Keywords
2IS7 1.7 Å EC: 1.1.1.21 CRYSTAL STRUCTURE OF ALDOSE REDUCTASE COMPLEXED WITH DICHLOROPHENYLACETIC ACID HOMO SAPIENS TIM-BARREL ARI ALDO-KETO REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND THERMODYNAMIC STUDIES OF SIMPLE ALDO REDUCTASE-INHIBITOR COMPLEXES. BIOORG.CHEM. V. 34 424 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2CL A:317;
 Valid;
 none;
 Ki = 4.4 uM
205.038 C8 H6 Cl2 O2 c1cc(...
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 (105)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
33 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
34 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
36 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
38 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
40 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
42 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
43 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
44 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
45 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
47 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
49 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
51 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
52 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
53 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
54 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
55 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
56 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
58 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
59 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
60 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
61 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
62 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
63 3CMF - PDN C21 H26 O5 C[C@]12CC(....
64 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
65 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
69 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 3COT - STR C21 H30 O2 CC(=O)[C@H....
71 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
72 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
73 3UZX - AOX C19 H30 O2 C[C@]12CC[....
74 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
75 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
76 6M7K - A A G n/a n/a
77 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
78 2IPF - FFA C19 H28 O2 C[C@]12CC[....
79 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
80 2IPG - FFA C19 H28 O2 C[C@]12CC[....
81 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
82 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
84 4L1W - STR C21 H30 O2 CC(=O)[C@H....
85 4L1X - STR C21 H30 O2 CC(=O)[C@H....
86 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
88 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
89 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
91 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
92 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
93 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
97 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
98 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
100 1Q13 - TES C19 H28 O2 C[C@]12CC[....
101 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
103 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1AFS - TES C19 H28 O2 C[C@]12CC[....
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: 2CL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2CL 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: 2CL; Similar ligands found: 590
No: Ligand Similarity coefficient
1 R9S 0.9648
2 KP6 0.9423
3 PRZ 0.9390
4 CLU 0.9387
5 FP1 0.9343
6 1LN 0.9339
7 2LP 0.9329
8 261 0.9328
9 OMD 0.9320
10 M3S 0.9320
11 23J 0.9315
12 JZ4 0.9296
13 92K 0.9291
14 BSX 0.9291
15 OHP 0.9290
16 SJ5 0.9283
17 6M1 0.9278
18 2AL 0.9277
19 505 0.9274
20 FBT 0.9267
21 PRY 0.9265
22 ASC 0.9263
23 BGC 0.9263
24 PZI 0.9242
25 GRE 0.9241
26 6F0 0.9239
27 HHT 0.9235
28 SHA 0.9228
29 DC5 0.9223
30 LYL 0.9219
31 J9Q 0.9212
32 LAO 0.9202
33 QY9 0.9195
34 F69 0.9195
35 57O 0.9185
36 S3B 0.9181
37 N2Z 0.9175
38 NOJ 0.9174
39 LCN 0.9173
40 QM1 0.9170
41 AIN 0.9168
42 GT0 0.9167
43 IFL 0.9164
44 NFM 0.9163
45 97T 0.9163
46 9KH 0.9160
47 BDP 0.9159
48 HA7 0.9154
49 4HP 0.9149
50 MAN 0.9147
51 3F0 0.9141
52 GZL 0.9140
53 3HA 0.9139
54 G2F 0.9139
55 GZQ 0.9139
56 GLC 0.9137
57 EPR 0.9137
58 PAC 0.9133
59 52C 0.9132
60 SRT 0.9130
61 G5V 0.9127
62 260 0.9124
63 GAL 0.9124
64 MIG 0.9123
65 DBH 0.9123
66 CN0 0.9119
67 HPT 0.9117
68 DEE 0.9116
69 ISD 0.9110
70 T9G 0.9109
71 HQ9 0.9107
72 I4B 0.9106
73 KTA 0.9105
74 3M0 0.9102
75 HXX 0.9101
76 HHA 0.9098
77 ICB 0.9094
78 Z5P 0.9093
79 JKE 0.9085
80 NOY 0.9083
81 TZE 0.9077
82 RM1 0.9075
83 S24 0.9074
84 EVA 0.9070
85 DFB 0.9061
86 3FH 0.9058
87 7N0 0.9057
88 IFM 0.9057
89 K5W 0.9054
90 KBG 0.9053
91 ES6 0.9052
92 AZF 0.9052
93 PMF 0.9048
94 3SK 0.9047
95 G3F 0.9047
96 DHS 0.9045
97 FBV 0.9045
98 1WC 0.9044
99 OA3 0.9044
100 GCU 0.9043
101 SWA 0.9042
102 N3W 0.9041
103 7WV 0.9040
104 F34 0.9039
105 4SV 0.9039
106 IAC 0.9039
107 BE2 0.9038
108 0LH 0.9038
109 BDF 0.9037
110 ASO 0.9033
111 TSR 0.9033
112 SAL 0.9031
113 IP0 0.9028
114 1WD 0.9027
115 GYE 0.9023
116 DCO 0.9023
117 SHG 0.9022
118 3U4 0.9021
119 82I 0.9018
120 SYG 0.9016
121 GCS 0.9013
122 3DO 0.9011
123 TTY 0.9009
124 KG1 0.9004
125 PXL 0.9002
126 4AA 0.9001
127 LGC 0.8998
128 UEG 0.8997
129 AFR 0.8997
130 OXZ 0.8996
131 IT9 0.8994
132 3C4 0.8994
133 2CZ 0.8992
134 F1A 0.8992
135 948 0.8991
136 NVU 0.8990
137 MFU 0.8989
138 FB1 0.8989
139 BMA 0.8986
140 PHU 0.8985
141 23A 0.8982
142 HY1 0.8981
143 KYD 0.8980
144 GCV 0.8980
145 TYL 0.8980
146 8S0 0.8977
147 CFA 0.8977
148 AEG 0.8975
149 2D0 0.8975
150 P84 0.8974
151 GCB 0.8974
152 3HP 0.8972
153 94B 0.8962
154 6CS 0.8960
155 LDP 0.8959
156 3IT 0.8959
157 PXM 0.8958
158 Q6T 0.8956
159 VNJ 0.8956
160 5WX 0.8955
161 DMJ 0.8955
162 AHR 0.8954
163 D3M 0.8952
164 173 0.8946
165 M4T 0.8946
166 SYC 0.8943
167 JZ7 0.8943
168 SOE 0.8941
169 51F 0.8940
170 FA0 0.8940
171 DGL 0.8936
172 RNS 0.8933
173 ARW 0.8933
174 286 0.8932
175 CXF 0.8932
176 MS9 0.8931
177 293 0.8930
178 ODO 0.8929
179 K7M 0.8929
180 9PY 0.8927
181 DOB 0.8927
182 4FA 0.8925
183 RBJ 0.8925
184 FA1 0.8923
185 SMN 0.8922
186 RSO 0.8920
187 JZ3 0.8920
188 5CU 0.8919
189 MQB 0.8918
190 4JT 0.8918
191 DHY 0.8917
192 NCT 0.8917
193 BHA 0.8916
194 CIP 0.8912
195 2TQ 0.8912
196 4NG 0.8911
197 YRL 0.8910
198 B40 0.8907
199 R8A 0.8906
200 JZ1 0.8905
201 GLF 0.8903
202 4NC 0.8903
203 B53 0.8902
204 3AL 0.8902
205 4CS 0.8901
206 HMH 0.8900
207 271 0.8900
208 B85 0.8899
209 3BU 0.8899
210 4M0 0.8898
211 DOR 0.8898
212 24B 0.8896
213 ORO 0.8895
214 AKG 0.8895
215 TSS 0.8895
216 NGA 0.8895
217 HMU 0.8894
218 PFB 0.8893
219 KOJ 0.8890
220 NSP 0.8890
221 EHM 0.8888
222 BEA 0.8888
223 15L 0.8887
224 PEL 0.8887
225 AKH 0.8887
226 BNF 0.8885
227 QIC 0.8885
228 8OZ 0.8884
229 IPZ 0.8882
230 JTH 0.8880
231 GRO 0.8880
232 CRN 0.8878
233 0R0 0.8878
234 AMQ 0.8876
235 2ZV 0.8875
236 HCI 0.8874
237 IPB 0.8873
238 GOX 0.8872
239 SFU 0.8872
240 ISZ 0.8871
241 FEH 0.8871
242 PA1 0.8870
243 NAG 0.8869
244 AEF 0.8868
245 7VJ 0.8867
246 GLO 0.8865
247 5HY 0.8864
248 URS 0.8864
249 2XX 0.8861
250 RMN 0.8857
251 PEA 0.8856
252 SVD 0.8855
253 F81 0.8854
254 268 0.8854
255 8H8 0.8854
256 YSO 0.8854
257 S7B 0.8853
258 HPS 0.8850
259 BHO 0.8850
260 ZZT 0.8850
261 QMP 0.8849
262 TPA 0.8847
263 DQA 0.8847
264 MNM 0.8845
265 FYU 0.8844
266 9TZ 0.8843
267 K2P 0.8843
268 9RW 0.8842
269 3DM 0.8840
270 GOG 0.8840
271 B57 0.8839
272 SR1 0.8838
273 GJZ 0.8838
274 WOO 0.8837
275 KFH 0.8837
276 SBK 0.8836
277 TYE 0.8836
278 42C 0.8834
279 60Q 0.8834
280 263 0.8833
281 5RG 0.8832
282 FK8 0.8832
283 ZZ8 0.8832
284 BCU 0.8831
285 FBM 0.8831
286 6KX 0.8830
287 ALL 0.8830
288 B2Y 0.8829
289 FA3 0.8829
290 EOL 0.8827
291 RPQ 0.8826
292 J0Z 0.8825
293 OAA 0.8824
294 NOK 0.8822
295 0P6 0.8821
296 2EC 0.8820
297 ICO 0.8820
298 HIO 0.8819
299 CTS 0.8818
300 NK 0.8818
301 GDL 0.8818
302 IOM 0.8817
303 TEP 0.8817
304 BM3 0.8816
305 DHB 0.8816
306 1AB 0.8814
307 NIZ 0.8813
308 TAG 0.8813
309 DS0 0.8813
310 5WY 0.8811
311 3XX 0.8811
312 EMZ 0.8811
313 GTQ 0.8810
314 2PG 0.8809
315 2H5 0.8808
316 N4B 0.8805
317 GLN 0.8805
318 GLU 0.8804
319 F06 0.8804
320 BY5 0.8803
321 5M0 0.8803
322 FRU 0.8801
323 S3C 0.8799
324 S2P 0.8798
325 MR1 0.8798
326 AC6 0.8795
327 8CM 0.8794
328 2FG 0.8793
329 ZWZ 0.8791
330 MUC 0.8791
331 TAR 0.8789
332 SPA 0.8788
333 X1P 0.8788
334 PBC 0.8787
335 DJN 0.8787
336 NEQ 0.8787
337 54G 0.8786
338 DIE 0.8784
339 MRZ 0.8783
340 54Z 0.8783
341 GLA 0.8783
342 4ME 0.8782
343 60P 0.8782
344 3OC 0.8782
345 MSN 0.8780
346 LMR 0.8778
347 IJZ 0.8777
348 BNS 0.8777
349 HHH 0.8776
350 4XV 0.8776
351 3MG 0.8776
352 LT8 0.8775
353 JXZ 0.8773
354 I3A 0.8773
355 OGA 0.8772
356 9FQ 0.8771
357 YIO 0.8770
358 GIM 0.8770
359 5RN 0.8768
360 KJY 0.8768
361 DAS 0.8767
362 CEE 0.8764
363 FAN 0.8763
364 7A8 0.8762
365 512 0.8762
366 42J 0.8761
367 XAN 0.8761
368 1P3 0.8759
369 6LW 0.8759
370 HDH 0.8759
371 RHU 0.8757
372 IZC 0.8756
373 XYP 0.8756
374 IBM 0.8756
375 MAG 0.8756
376 A2G 0.8755
377 IOS 0.8755
378 APG 0.8753
379 IF7 0.8753
380 GIV 0.8753
381 R2B 0.8753
382 EDG 0.8753
383 6M4 0.8753
384 5WU 0.8752
385 SPV 0.8751
386 N8P 0.8751
387 449 0.8751
388 XX2 0.8750
389 SOR 0.8749
390 8EZ 0.8749
391 TFU 0.8747
392 FUB 0.8746
393 NDG 0.8745
394 1GN 0.8744
395 SNG 0.8744
396 RIB 0.8743
397 NDM 0.8742
398 F9P 0.8742
399 GLT 0.8740
400 X0V 0.8739
401 MLT 0.8739
402 680 0.8738
403 VNL 0.8738
404 2KA 0.8737
405 NLA 0.8737
406 F52 0.8734
407 OEM 0.8732
408 IFP 0.8731
409 XM0 0.8729
410 PRF 0.8728
411 MMA 0.8727
412 5OB 0.8726
413 G4D 0.8726
414 ADA 0.8725
415 E7Z 0.8723
416 KBB 0.8723
417 5NI 0.8722
418 7HQ 0.8721
419 XIY 0.8721
420 HFA 0.8721
421 DBJ 0.8720
422 L13 0.8720
423 717 0.8719
424 GWM 0.8718
425 NPO 0.8717
426 3V4 0.8717
427 6PC 0.8715
428 LRH 0.8714
429 I1E 0.8711
430 BZ3 0.8710
431 SS2 0.8709
432 5NU 0.8709
433 Q88 0.8708
434 289 0.8707
435 149 0.8707
436 INO 0.8706
437 PEZ 0.8705
438 M3Q 0.8705
439 1XA 0.8705
440 4XS 0.8704
441 091 0.8703
442 3C7 0.8702
443 M1E 0.8702
444 DGJ 0.8699
445 GXL 0.8698
446 4HC 0.8698
447 ZB1 0.8696
448 BPY 0.8696
449 5RO 0.8695
450 FOT 0.8695
451 4SX 0.8695
452 B0D 0.8695
453 MZB 0.8693
454 HBA 0.8693
455 PHE 0.8692
456 J9W 0.8692
457 3Z8 0.8691
458 ZXD 0.8690
459 1M2 0.8690
460 GOO 0.8690
461 MBG 0.8688
462 GLG 0.8687
463 PZA 0.8687
464 2BG 0.8686
465 1F1 0.8686
466 URC 0.8685
467 SEP 0.8684
468 YCP 0.8683
469 53C 0.8681
470 BAM 0.8681
471 EYK 0.8681
472 NGT 0.8680
473 BNT 0.8678
474 NTM 0.8677
475 CFI 0.8674
476 9DG 0.8673
477 Q24 0.8671
478 FXH 0.8670
479 DBX 0.8670
480 DHK 0.8670
481 PMB 0.8668
482 FUD 0.8667
483 MXN 0.8667
484 2K8 0.8666
485 MO8 0.8665
486 QUS 0.8664
487 SNE 0.8663
488 M0Q 0.8661
489 SDF 0.8660
490 GDE 0.8659
491 KIB 0.8657
492 EV0 0.8657
493 UGC 0.8656
494 GYP 0.8655
495 MNN 0.8653
496 1DJ 0.8652
497 NGW 0.8651
498 SS1 0.8651
499 SYA 0.8651
500 AOT 0.8650
501 GTR 0.8649
502 7VS 0.8648
503 V55 0.8647
504 92P 0.8646
505 HY3 0.8646
506 0HO 0.8644
507 GUN 0.8643
508 LSA 0.8642
509 NCD 0.8640
510 X6X 0.8640
511 0HN 0.8638
512 GAB 0.8635
513 2AS 0.8633
514 FCR 0.8632
515 2HO 0.8631
516 FPK 0.8631
517 7B3 0.8630
518 PAB 0.8629
519 L99 0.8628
520 G1P 0.8628
521 LIP 0.8626
522 TNX 0.8626
523 TLA 0.8625
524 L7T 0.8624
525 NIO 0.8624
526 2ZQ 0.8621
527 264 0.8620
528 93K 0.8620
529 ASP 0.8618
530 HC4 0.8618
531 REL 0.8617
532 MYJ 0.8617
533 PPY 0.8617
534 UAN 0.8616
535 1U6 0.8616
536 PHB 0.8613
537 BEN 0.8612
538 M0W 0.8610
539 PEP 0.8609
540 GIF 0.8608
541 3NY 0.8607
542 M1Q 0.8607
543 0QW 0.8606
544 2ZM 0.8606
545 KGK 0.8606
546 LKA 0.8605
547 7WG 0.8604
548 4P5 0.8603
549 GXY 0.8603
550 GAG 0.8602
551 XCZ 0.8601
552 51R 0.8598
553 AH8 0.8598
554 6NT 0.8597
555 5AC 0.8597
556 3RK 0.8595
557 SAN 0.8595
558 BEZ 0.8595
559 AS3 0.8594
560 NGO 0.8594
561 MLE 0.8593
562 TSU 0.8591
563 FB2 0.8590
564 NFA 0.8586
565 1SS 0.8585
566 ABI 0.8584
567 HBD 0.8582
568 BZX 0.8581
569 CHB 0.8581
570 9MG 0.8571
571 NCA 0.8570
572 7ZE 0.8570
573 HNQ 0.8565
574 3HB 0.8564
575 MVL 0.8563
576 5NS 0.8562
577 X09 0.8560
578 7QS 0.8554
579 M58 0.8553
580 HH5 0.8551
581 9BF 0.8545
582 8WT 0.8543
583 J9T 0.8539
584 NTZ 0.8534
585 P9P 0.8533
586 9TW 0.8529
587 AMH 0.8527
588 A09 0.8520
589 HSO 0.8518
590 K32 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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