Receptor
PDB id Resolution Class Description Source Keywords
2isf 2 Å EC: 1.1.1.21 CRYSTAL STRUCTURE OF C298A W219Y ALDOSE REDUCTASE COMPLEXED PHENYLACETIC 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
NAP A:316;
 Valid;
 none;
 submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
PAC A:317;
 Valid;
 none;
 Ki = 360 uM
136.148 C8 H8 O2 c1ccc...
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: 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
Ligand no: 2; Ligand: PAC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 PAC 1 1
2 PPY 0.612903 0.666667
3 4HP 0.5 0.684211
4 HCI 0.5 0.8
5 CLT 0.485714 0.705882
6 3HP 0.459459 0.65
7 LNW 0.45 0.619048
8 5PV 0.447368 0.666667
9 HF2 0.432432 0.684211
10 HFA 0.432432 0.684211
11 BZS 0.425 0.684211
Similar Ligands (3D)
Ligand no: 1; 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
Ligand no: 2; Ligand: PAC; Similar ligands found: 1179
No: Ligand Similarity coefficient
1 QY9 1.0000
2 PHU 1.0000
3 MAE 1.0000
4 I4B 0.9881
5 IZC 0.9799
6 SPA 0.9788
7 OGA 0.9758
8 FK8 0.9744
9 J0Z 0.9737
10 PEL 0.9732
11 GRO 0.9727
12 M4T 0.9718
13 FAN 0.9715
14 HY1 0.9703
15 N4B 0.9695
16 RSO 0.9695
17 SMN 0.9692
18 AKG 0.9687
19 BNF 0.9685
20 PRA 0.9684
21 TYL 0.9677
22 URS 0.9675
23 CFI 0.9674
24 OK7 0.9672
25 268 0.9669
26 XM0 0.9668
27 271 0.9665
28 B40 0.9659
29 MUC 0.9654
30 PZI 0.9650
31 173 0.9647
32 PO6 0.9646
33 PEA 0.9643
34 NYL 0.9641
35 GJZ 0.9639
36 RMN 0.9639
37 PIM 0.9637
38 OHP 0.9629
39 R9S 0.9626
40 3QM 0.9622
41 LT1 0.9617
42 PMF 0.9609
43 9RW 0.9606
44 KTA 0.9605
45 8OZ 0.9605
46 AEG 0.9605
47 TPA 0.9604
48 BEZ 0.9594
49 258 0.9589
50 M3H 0.9580
51 PHB 0.9567
52 XIZ 0.9555
53 CXF 0.9540
54 B85 0.9537
55 BNS 0.9536
56 NIZ 0.9535
57 DGN 0.9533
58 QMP 0.9525
59 CEE 0.9522
60 PBA 0.9521
61 GLU 0.9521
62 NPO 0.9521
63 FEH 0.9520
64 K7M 0.9516
65 DGL 0.9507
66 2HG 0.9505
67 K34 0.9505
68 COI 0.9500
69 PBC 0.9500
70 SYC 0.9496
71 4P5 0.9496
72 CXP 0.9495
73 PMB 0.9495
74 PAB 0.9493
75 BHO 0.9492
76 INO 0.9492
77 ISZ 0.9489
78 4WL 0.9486
79 R9M 0.9482
80 HPS 0.9482
81 JZ7 0.9480
82 I1E 0.9480
83 HSO 0.9479
84 92K 0.9479
85 DHY 0.9478
86 GLN 0.9478
87 6PC 0.9473
88 BEN 0.9470
89 AC6 0.9466
90 SIN 0.9463
91 URO 0.9461
92 ONL 0.9461
93 FB2 0.9460
94 7N0 0.9459
95 7WG 0.9458
96 SS2 0.9457
97 P7Y 0.9452
98 BAM 0.9449
99 ZGL 0.9445
100 S2G 0.9441
101 1Y6 0.9441
102 PIY 0.9439
103 2HO 0.9433
104 F9P 0.9426
105 JFJ 0.9425
106 49F 0.9424
107 J9T 0.9424
108 3AB 0.9420
109 97T 0.9418
110 P72 0.9418
111 HSM 0.9417
112 YRL 0.9416
113 NCA 0.9415
114 0HO 0.9415
115 NIO 0.9413
116 4FA 0.9412
117 AEF 0.9409
118 0HN 0.9409
119 BZ2 0.9408
120 DHB 0.9403
121 NTN 0.9403
122 4JT 0.9402
123 UNU 0.9402
124 HC4 0.9398
125 4ZA 0.9397
126 ESP 0.9397
127 J9Q 0.9386
128 4NC 0.9386
129 3HB 0.9385
130 4MA 0.9384
131 3C4 0.9383
132 9ON 0.9381
133 FP1 0.9380
134 2PG 0.9378
135 OEG 0.9374
136 MNN 0.9374
137 3NY 0.9373
138 TLA 0.9372
139 2IT 0.9370
140 PBZ 0.9369
141 069 0.9369
142 FBM 0.9368
143 TIU 0.9368
144 TYE 0.9365
145 JZ5 0.9365
146 TZE 0.9364
147 RBJ 0.9362
148 Q9Z 0.9360
149 2ZM 0.9358
150 PBN 0.9357
151 XIY 0.9354
152 HHH 0.9353
153 0BP 0.9352
154 MXN 0.9350
155 OMD 0.9349
156 6FZ 0.9348
157 FCR 0.9347
158 ABV 0.9346
159 AX7 0.9346
160 6NT 0.9346
161 DE5 0.9345
162 TCA 0.9344
163 717 0.9344
164 93K 0.9344
165 SW7 0.9343
166 1F1 0.9341
167 OAA 0.9337
168 GGL 0.9336
169 264 0.9336
170 TSU 0.9334
171 A29 0.9334
172 52C 0.9333
173 3OC 0.9331
174 1M2 0.9330
175 HQJ 0.9329
176 MYJ 0.9329
177 2HC 0.9328
178 SS1 0.9324
179 Z82 0.9324
180 2LP 0.9323
181 HBA 0.9323
182 NBZ 0.9321
183 HIS 0.9320
184 SAN 0.9320
185 PH3 0.9320
186 GAB 0.9319
187 HBD 0.9319
188 BPW 0.9318
189 PZA 0.9316
190 P9P 0.9316
191 ASP 0.9313
192 6NI 0.9313
193 1DJ 0.9311
194 1LN 0.9310
195 ESX 0.9310
196 PCA 0.9310
197 DAL DAL 0.9307
198 VGL 0.9307
199 AAS 0.9305
200 BSX 0.9304
201 OTR 0.9304
202 GLY GLY 0.9303
203 NNO 0.9302
204 MSR 0.9302
205 P80 0.9300
206 DHI 0.9299
207 SYN 0.9298
208 OVV 0.9296
209 LMR 0.9293
210 GUA 0.9292
211 JLZ 0.9291
212 BNL 0.9291
213 HX4 0.9291
214 6TZ 0.9290
215 FBS 0.9289
216 DHS 0.9288
217 OKG 0.9286
218 263 0.9285
219 CHB 0.9283
220 YCP 0.9282
221 QSB 0.9282
222 MRZ 0.9280
223 CRN 0.9280
224 J9N 0.9278
225 S2P 0.9277
226 JZ4 0.9277
227 DYT 0.9276
228 KOJ 0.9276
229 3LR 0.9272
230 K6H 0.9270
231 R20 0.9270
232 261 0.9269
233 XX2 0.9269
234 SAF 0.9267
235 FBV 0.9266
236 SRT 0.9265
237 51F 0.9264
238 7BC 0.9263
239 BE7 0.9263
240 LDP 0.9262
241 FBJ 0.9262
242 2AL 0.9260
243 S8V 0.9260
244 NCT 0.9259
245 AC0 0.9259
246 FHB 0.9258
247 DPN 0.9257
248 FBW 0.9256
249 0VT 0.9256
250 PRY 0.9255
251 GWM 0.9255
252 ORN 0.9254
253 MLT 0.9254
254 ASN 0.9253
255 IHB 0.9253
256 1SA 0.9252
257 JAW 0.9252
258 OOG 0.9251
259 LNR 0.9250
260 3SL 0.9250
261 4JQ 0.9250
262 PPR 0.9249
263 N2Z 0.9249
264 TGX 0.9249
265 TZL 0.9249
266 QSC 0.9248
267 GOJ 0.9248
268 ICB 0.9248
269 DIR 0.9247
270 826 0.9243
271 4A3 0.9242
272 DS0 0.9242
273 AMS 0.9242
274 TEO 0.9241
275 5HN 0.9240
276 SHI 0.9239
277 M58 0.9238
278 54D 0.9237
279 23J 0.9237
280 PHE 0.9236
281 4J8 0.9236
282 2BG 0.9236
283 5NI 0.9234
284 HQ9 0.9231
285 3PG 0.9230
286 HG3 0.9230
287 2RH 0.9230
288 ITN 0.9229
289 MES 0.9229
290 2MI 0.9228
291 270 0.9228
292 IOM 0.9227
293 HDH 0.9223
294 RNS 0.9222
295 CPZ 0.9221
296 ZBT 0.9220
297 HBX 0.9219
298 3HG 0.9218
299 YPN 0.9217
300 4CS 0.9216
301 SHA 0.9216
302 SPV 0.9216
303 UYA 0.9215
304 BCU 0.9215
305 NMJ 0.9215
306 3HM 0.9213
307 3NT 0.9213
308 FBB 0.9213
309 3YP 0.9212
310 GVG 0.9211
311 P58 0.9210
312 4FH 0.9209
313 M45 0.9209
314 DHR 0.9206
315 8GC 0.9206
316 51R 0.9206
317 ABI 0.9205
318 R2P 0.9204
319 5OB 0.9204
320 S24 0.9202
321 1BN 0.9202
322 3BZ 0.9200
323 7C3 0.9199
324 5XC 0.9199
325 53C 0.9198
326 APG 0.9197
327 XBT 0.9197
328 X0V 0.9197
329 IFP 0.9197
330 OSE 0.9196
331 FA1 0.9196
332 3AL 0.9196
333 4PN 0.9194
334 NFA 0.9193
335 EKZ 0.9193
336 COU 0.9193
337 HPV 0.9192
338 PEP 0.9192
339 TZF 0.9191
340 ALA ALA 0.9190
341 NLE 0.9190
342 Q02 0.9190
343 2CK 0.9190
344 XCZ 0.9190
345 SAL 0.9188
346 1DU 0.9187
347 SEP 0.9187
348 TAR 0.9187
349 9TW 0.9186
350 L5V 0.9184
351 2CO 0.9183
352 DAS 0.9182
353 BHH 0.9181
354 EDR 0.9181
355 A09 0.9179
356 PYJ 0.9176
357 ABN 0.9175
358 BE2 0.9174
359 4SX 0.9170
360 4VP 0.9170
361 Q03 0.9169
362 MET 0.9169
363 URP 0.9169
364 K2T 0.9169
365 PYF 0.9165
366 BZ3 0.9165
367 JB5 0.9165
368 45L 0.9164
369 36Y 0.9163
370 FUM 0.9162
371 6M4 0.9162
372 7A8 0.9160
373 1P8 0.9160
374 DYA 0.9159
375 JKE 0.9159
376 2FT 0.9157
377 SD4 0.9156
378 FA0 0.9156
379 AL0 0.9155
380 HIO 0.9155
381 03V 0.9153
382 SNU 0.9153
383 3A9 0.9151
384 I3A 0.9151
385 JDN 0.9148
386 SME 0.9147
387 ES5 0.9147
388 AMC 0.9147
389 ORO 0.9146
390 OCH 0.9146
391 TH7 0.9146
392 2HU 0.9146
393 M6W 0.9146
394 KMH 0.9145
395 AHC 0.9145
396 SYM 0.9144
397 3ID 0.9144
398 ES2 0.9144
399 ICO 0.9144
400 8WO 0.9143
401 FB1 0.9141
402 T9G 0.9140
403 DEE 0.9139
404 WCE 0.9137
405 42J 0.9137
406 BZX 0.9135
407 PPT 0.9133
408 2CL 0.9133
409 3PF 0.9133
410 HPP 0.9132
411 ANN 0.9132
412 4FS 0.9131
413 KMT 0.9129
414 TSS 0.9129
415 1P3 0.9126
416 4RW 0.9125
417 174 0.9125
418 40E 0.9124
419 TIH 0.9124
420 P92 0.9124
421 5XB 0.9123
422 13P 0.9122
423 JF6 0.9122
424 2AQ 0.9119
425 HL4 0.9117
426 APY 0.9116
427 B2J 0.9115
428 LYS 0.9115
429 N9J 0.9114
430 2BX 0.9113
431 UGC 0.9113
432 DOR 0.9113
433 K5W 0.9113
434 HL5 0.9112
435 DBH 0.9111
436 C1M 0.9106
437 MR1 0.9105
438 DHK 0.9105
439 1DV 0.9105
440 3HA 0.9105
441 8U3 0.9104
442 2F6 0.9104
443 3U4 0.9104
444 GZL 0.9103
445 RUJ 0.9102
446 ASC 0.9100
447 MPV 0.9100
448 4LW 0.9100
449 HHA 0.9099
450 1MR 0.9099
451 DOB 0.9099
452 IP0 0.9099
453 ET2 0.9098
454 SNE 0.9097
455 PG3 0.9096
456 0LH 0.9096
457 F4E 0.9096
458 A5E 0.9096
459 SSB 0.9095
460 H42 0.9095
461 JAE 0.9095
462 CMS 0.9094
463 JB8 0.9093
464 PRO 0.9092
465 AHB 0.9091
466 9CL 0.9091
467 FPI 0.9091
468 RUY 0.9090
469 PEQ 0.9090
470 F05 0.9089
471 RHU 0.9089
472 ES6 0.9086
473 PSE 0.9085
474 MZT 0.9084
475 NPY 0.9083
476 HYP 0.9083
477 5HY 0.9079
478 BRT 0.9079
479 JRB 0.9078
480 MED 0.9078
481 NBE 0.9077
482 9FL 0.9077
483 FBA 0.9075
484 7MU 0.9075
485 XLS 0.9075
486 HMH 0.9073
487 M6H 0.9072
488 AOT 0.9072
489 IWT 0.9072
490 CLW 0.9071
491 RNT 0.9068
492 LYL 0.9067
493 RLG 0.9067
494 AX3 0.9067
495 4M0 0.9067
496 B24 0.9066
497 DMD 0.9066
498 GLL 0.9066
499 D48 0.9064
500 QUZ 0.9062
501 NFM 0.9061
502 AS3 0.9061
503 282 0.9061
504 5RN 0.9060
505 RAT 0.9059
506 2PC 0.9059
507 2K4 0.9056
508 6M9 0.9056
509 TZC 0.9056
510 J6W 0.9054
511 KTJ 0.9053
512 PGA 0.9052
513 EV0 0.9050
514 2AS 0.9049
515 8GL 0.9049
516 14O 0.9048
517 C21 0.9047
518 GDE 0.9047
519 PNZ 0.9047
520 5H1 0.9046
521 F60 0.9046
522 Q88 0.9046
523 LEU 0.9045
524 PGH 0.9044
525 UN1 0.9044
526 0JD 0.9042
527 SYV 0.9039
528 92P 0.9039
529 463 0.9038
530 5CU 0.9038
531 8ZE 0.9035
532 IXW 0.9033
533 MQN 0.9033
534 PY7 0.9031
535 3M0 0.9029
536 9RH 0.9028
537 SMV 0.9028
538 4JL 0.9027
539 FOC 0.9026
540 1GP 0.9026
541 4VY 0.9026
542 PRZ 0.9026
543 HX2 0.9024
544 1WC 0.9023
545 G3P 0.9022
546 G3H 0.9022
547 XQI 0.9022
548 N2I 0.9022
549 3SK 0.9022
550 B3U 0.9020
551 XYL 0.9019
552 RB5 0.9019
553 5MI 0.9019
554 IT2 0.9018
555 2D0 0.9018
556 FOA 0.9018
557 SJ5 0.9018
558 RM1 0.9017
559 1DQ 0.9016
560 7WV 0.9015
561 6NA 0.9011
562 5QY 0.9011
563 SVD 0.9010
564 JYD 0.9009
565 6RQ 0.9009
566 449 0.9009
567 NDH 0.9008
568 KDF 0.9007
569 CHH 0.9007
570 JBN 0.9007
571 269 0.9006
572 5WV 0.9006
573 6AI 0.9005
574 VGD 0.9005
575 F9Y 0.9004
576 SN4 0.9004
577 HHI 0.9004
578 TTL 0.9003
579 G2H 0.9002
580 C2B 0.9002
581 ES7 0.9000
582 ROR 0.8999
583 5MB 0.8999
584 OVM 0.8999
585 4LV 0.8998
586 4AA 0.8998
587 4JM 0.8997
588 J5I 0.8997
589 9X7 0.8997
590 8K2 0.8995
591 G3E 0.8995
592 ODO 0.8995
593 RBL 0.8994
594 LPK 0.8994
595 3BU 0.8994
596 SE2 0.8994
597 0P6 0.8994
598 BDP 0.8994
599 1L5 0.8993
600 4XV 0.8993
601 ACH 0.8992
602 36R 0.8992
603 ES0 0.8992
604 XRG 0.8991
605 3FH 0.8991
606 FQI 0.8990
607 69O 0.8989
608 XQ0 0.8989
609 3F0 0.8989
610 CFA 0.8988
611 GZ3 0.8987
612 H95 0.8986
613 0F9 0.8986
614 TP5 0.8985
615 ESI 0.8985
616 CCE 0.8984
617 UY7 0.8984
618 M2K 0.8984
619 14J 0.8984
620 SHF 0.8983
621 GTQ 0.8983
622 7VP 0.8981
623 KJU 0.8981
624 36E 0.8980
625 GYE 0.8979
626 15N 0.8979
627 4YO 0.8978
628 DIN 0.8977
629 9J3 0.8976
630 A3M 0.8975
631 MEQ 0.8975
632 152 0.8972
633 SKM 0.8972
634 1Z6 0.8972
635 0R0 0.8972
636 TYR 0.8971
637 DTY 0.8971
638 PFF 0.8971
639 ZXD 0.8971
640 F31 0.8971
641 VNJ 0.8970
642 NMG 0.8968
643 R2B 0.8967
644 HNK 0.8967
645 3S5 0.8966
646 4V2 0.8966
647 2TQ 0.8965
648 5FX 0.8965
649 JZ3 0.8964
650 BP9 0.8963
651 FHC 0.8962
652 4MV 0.8962
653 5LA 0.8962
654 EN1 0.8960
655 H8N 0.8960
656 IDM 0.8960
657 5WZ 0.8959
658 9TZ 0.8959
659 ISN 0.8957
660 ONR 0.8956
661 A13 0.8956
662 7HQ 0.8955
663 GP9 0.8955
664 1X4 0.8954
665 TFB 0.8954
666 UFV 0.8953
667 1A7 0.8951
668 EHM 0.8950
669 HA5 0.8950
670 4SV 0.8950
671 CWM 0.8950
672 HTX 0.8949
673 ES9 0.8948
674 CTL 0.8948
675 KKN 0.8948
676 N3W 0.8947
677 0TU 0.8947
678 ILE 0.8947
679 5RG 0.8946
680 KBB 0.8946
681 QUS 0.8944
682 MSE 0.8944
683 AHR 0.8944
684 GZQ 0.8942
685 GLY ALA 0.8941
686 JA8 0.8940
687 0V5 0.8940
688 XUL 0.8938
689 273 0.8938
690 4NM 0.8937
691 SR1 0.8935
692 SYG 0.8935
693 HNL 0.8933
694 AMH 0.8933
695 FA3 0.8932
696 2FY 0.8931
697 IF7 0.8931
698 PYC 0.8931
699 4NG 0.8930
700 24W 0.8930
701 4HM 0.8929
702 OXC 0.8929
703 HMS 0.8928
704 DEN 0.8928
705 4XR 0.8928
706 KDG 0.8927
707 BHA 0.8926
708 MZW 0.8925
709 GAG 0.8925
710 5GU 0.8924
711 5M0 0.8924
712 NM3 0.8923
713 DGJ 0.8923
714 HX3 0.8923
715 11S 0.8922
716 A7W 0.8920
717 CN0 0.8919
718 4XS 0.8919
719 V55 0.8918
720 PKU 0.8916
721 SOR 0.8916
722 JBE 0.8916
723 JND 0.8914
724 LT2 0.8912
725 5VM 0.8912
726 L99 0.8911
727 5SG 0.8911
728 1IT 0.8911
729 WOT 0.8910
730 1SQ 0.8908
731 1PT 0.8908
732 OW4 0.8908
733 ICF 0.8907
734 BZI 0.8907
735 R1X 0.8907
736 AT3 0.8907
737 C2A 0.8906
738 XSP 0.8906
739 9CA 0.8906
740 M74 0.8904
741 7W4 0.8904
742 AC5 0.8903
743 NK 0.8902
744 MS9 0.8901
745 M1Z 0.8901
746 FE DB1 0.8900
747 ALE 0.8900
748 E5X 0.8900
749 1LQ 0.8900
750 2UB 0.8899
751 GPJ 0.8899
752 GPF 0.8899
753 2A9 0.8899
754 KTW 0.8899
755 HDA 0.8898
756 8WT 0.8898
757 PZM 0.8898
758 5IQ 0.8897
759 0OC 0.8896
760 8H8 0.8896
761 ISD 0.8894
762 VNL 0.8894
763 ISA 0.8893
764 NVU 0.8892
765 IND 0.8892
766 61M 0.8891
767 HMU 0.8891
768 VXX 0.8891
769 OHG 0.8891
770 LZ1 0.8890
771 56D 0.8889
772 N5J 0.8889
773 K97 0.8889
774 4YS 0.8888
775 67N 0.8888
776 5RO 0.8888
777 1AB 0.8887
778 C5A 0.8887
779 TZM 0.8887
780 MRW 0.8887
781 MQB 0.8886
782 IAC 0.8886
783 EA1 0.8886
784 33S 0.8886
785 0RW 0.8883
786 KDV 0.8883
787 BEA 0.8881
788 5AC 0.8881
789 FYU 0.8880
790 DEW 0.8879
791 5NU 0.8879
792 GCO 0.8878
793 ES1 0.8878
794 MTL 0.8877
795 9KH 0.8877
796 JBK 0.8877
797 SLS 0.8876
798 BRH 0.8875
799 2LY 0.8875
800 R8A 0.8874
801 46P 0.8873
802 JPZ 0.8873
803 RJY 0.8872
804 CWS 0.8872
805 4LR 0.8871
806 6ME 0.8871
807 8CM 0.8870
808 T2C 0.8868
809 3PP 0.8868
810 4XF 0.8867
811 E1T 0.8867
812 HJH 0.8866
813 C2Y 0.8864
814 FK1 0.8864
815 SRO 0.8864
816 42C 0.8864
817 4BY 0.8863
818 54G 0.8862
819 82I 0.8861
820 MJ2 0.8861
821 M5E 0.8860
822 7Q1 0.8859
823 CCU 0.8859
824 GLO 0.8858
825 41K 0.8858
826 5Q0 0.8858
827 X1S 0.8857
828 CCD 0.8856
829 PRS 0.8856
830 XDK 0.8855
831 CXH 0.8855
832 FUD 0.8855
833 LNO 0.8854
834 0R1 0.8854
835 MPI 0.8854
836 ASO 0.8854
837 GZ2 0.8853
838 HQY 0.8853
839 TAG 0.8853
840 2HQ 0.8851
841 HCS 0.8851
842 FBT 0.8851
843 IV2 0.8850
844 HSE 0.8849
845 3MB 0.8849
846 KP6 0.8847
847 5QX 0.8847
848 HY3 0.8847
849 D1X 0.8846
850 3CR 0.8845
851 H4N 0.8845
852 XXG 0.8844
853 SDD 0.8844
854 UNJ 0.8843
855 B09 0.8842
856 QSH 0.8842
857 259 0.8841
858 ENO 0.8838
859 IQ0 0.8838
860 JZ1 0.8837
861 7W1 0.8837
862 L22 0.8837
863 MAJ 0.8837
864 O45 0.8836
865 HNH 0.8836
866 KUF 0.8834
867 94W 0.8834
868 4TB 0.8833
869 1FD 0.8832
870 P84 0.8832
871 URC 0.8832
872 4TU 0.8832
873 8EZ 0.8831
874 SC2 0.8831
875 9EW 0.8831
876 BZF 0.8831
877 0W1 0.8830
878 AW5 0.8829
879 E7Z 0.8829
880 DBX 0.8829
881 HYA 0.8828
882 SWA 0.8827
883 DQY 0.8827
884 THE 0.8826
885 JZ9 0.8826
886 RIB 0.8826
887 IFM 0.8825
888 IFL 0.8825
889 M4E 0.8825
890 86J 0.8824
891 SOL 0.8823
892 FBU 0.8823
893 M1A 0.8823
894 3Z8 0.8823
895 NM2 0.8822
896 1WD 0.8822
897 BPN 0.8822
898 GVH 0.8821
899 TSR 0.8820
900 HQT 0.8820
901 HLR 0.8819
902 NOJ 0.8818
903 G4D 0.8817
904 NOY 0.8816
905 IPB 0.8816
906 SVN 0.8815
907 QWN 0.8813
908 9ZE 0.8811
909 GLC 0.8807
910 IMR 0.8806
911 505 0.8806
912 9R5 0.8806
913 1P7 0.8806
914 DFB 0.8806
915 PJW 0.8806
916 CYX 0.8805
917 CLU 0.8804
918 AGK 0.8804
919 NSP 0.8804
920 GIF 0.8803
921 AMQ 0.8800
922 PSJ 0.8800
923 3XX 0.8800
924 8NY 0.8799
925 Q6T 0.8799
926 N8Y 0.8798
927 GAL 0.8797
928 ZZ2 0.8796
929 BPY 0.8796
930 I38 0.8794
931 NF3 0.8794
932 PDC 0.8794
933 PC 0.8793
934 I3E 0.8793
935 J9W 0.8793
936 LLQ 0.8792
937 Z5P 0.8792
938 3V4 0.8791
939 E4P 0.8791
940 G2F 0.8791
941 4P0 0.8789
942 EOU 0.8789
943 IHG 0.8786
944 CWJ 0.8786
945 60P 0.8785
946 AEH 0.8785
947 0CT 0.8782
948 HVQ 0.8782
949 QIC 0.8781
950 9YL 0.8781
951 PAH 0.8781
952 1NP 0.8780
953 12Q 0.8780
954 EDG 0.8779
955 15E 0.8779
956 34D 0.8777
957 URF 0.8777
958 6KT 0.8777
959 M4S 0.8775
960 KJH 0.8775
961 DNF 0.8775
962 DQA 0.8775
963 GVY 0.8775
964 3OL 0.8774
965 4XH 0.8774
966 EYK 0.8773
967 DPR 0.8772
968 F0J 0.8772
969 LQ2 0.8772
970 AZF 0.8771
971 4BL 0.8771
972 286 0.8771
973 YOF 0.8769
974 LCN 0.8769
975 MNM 0.8768
976 24B 0.8764
977 EVF 0.8762
978 3ZB 0.8761
979 OXZ 0.8760
980 OXQ 0.8758
981 SKA 0.8758
982 KT7 0.8757
983 5JQ 0.8756
984 4BZ 0.8752
985 P81 0.8752
986 EOL 0.8748
987 6CS 0.8748
988 ZZT 0.8747
989 QXW 0.8746
990 PD2 0.8746
991 AKH 0.8745
992 MLE 0.8745
993 8XL 0.8744
994 428 0.8744
995 6OT 0.8743
996 42A 0.8743
997 1MC 0.8743
998 AG2 0.8742
999 DQU 0.8742
1000 5B1 0.8741
1001 TT4 0.8741
1002 9FE 0.8741
1003 23A 0.8740
1004 4NB 0.8740
1005 1DW 0.8740
1006 UA5 0.8739
1007 BVC 0.8737
1008 4JC 0.8736
1009 9SE 0.8735
1010 92G 0.8734
1011 LDU 0.8734
1012 23W 0.8733
1013 JAB 0.8731
1014 FGZ 0.8730
1015 HPA 0.8730
1016 GBN 0.8728
1017 1SH 0.8728
1018 FUB 0.8725
1019 4SD 0.8725
1020 P3K 0.8723
1021 XYH 0.8719
1022 ABU 0.8718
1023 XAN 0.8716
1024 MEV 0.8715
1025 EXD 0.8715
1026 LZM 0.8715
1027 5MK 0.8714
1028 4ME 0.8714
1029 57O 0.8713
1030 129 0.8711
1031 R9Y 0.8711
1032 4JP 0.8711
1033 E7S 0.8710
1034 MWP 0.8708
1035 R67 0.8707
1036 GO2 0.8707
1037 2C2 0.8705
1038 8NB 0.8703
1039 8TX 0.8703
1040 IYR 0.8702
1041 EUG 0.8701
1042 4M4 0.8701
1043 2XX 0.8700
1044 XAZ 0.8699
1045 GRE 0.8699
1046 6F0 0.8699
1047 BZE 0.8696
1048 BGC 0.8696
1049 F69 0.8694
1050 MZ0 0.8692
1051 PCS 0.8691
1052 75K 0.8691
1053 4HC 0.8687
1054 GBD 0.8685
1055 CSS 0.8683
1056 7HP 0.8683
1057 OVP 0.8682
1058 WBU 0.8680
1059 R8V 0.8679
1060 F4K 0.8678
1061 DHC 0.8676
1062 GXY 0.8675
1063 APS 0.8674
1064 JTH 0.8674
1065 ZZZ 0.8674
1066 OTW 0.8671
1067 0A9 0.8670
1068 10L 0.8670
1069 3DM 0.8670
1070 JG8 0.8669
1071 AVI 0.8668
1072 YIE 0.8668
1073 TDR 0.8667
1074 AAN 0.8665
1075 DMJ 0.8664
1076 HHT 0.8664
1077 H4E 0.8664
1078 DA4 0.8664
1079 7QS 0.8663
1080 CTV 0.8663
1081 DRL 0.8662
1082 6M1 0.8662
1083 4ZE 0.8661
1084 E1P 0.8660
1085 MCT 0.8660
1086 44V 0.8660
1087 BDF 0.8660
1088 YZM 0.8657
1089 HH5 0.8655
1090 MAN 0.8653
1091 2O6 0.8653
1092 S76 0.8650
1093 2AC 0.8650
1094 M5K 0.8650
1095 AZ9 0.8650
1096 ZZ3 0.8649
1097 NSB 0.8646
1098 PLU 0.8641
1099 FSG 0.8640
1100 ADE 0.8640
1101 KVP 0.8637
1102 2EC 0.8635
1103 PJL 0.8634
1104 BML 0.8633
1105 2A7 0.8631
1106 4HO 0.8631
1107 HA7 0.8631
1108 9BF 0.8631
1109 86L 0.8626
1110 B55 0.8624
1111 AZ8 0.8622
1112 XBZ 0.8622
1113 HQD 0.8621
1114 EMZ 0.8620
1115 LAO 0.8618
1116 0N7 0.8615
1117 2EZ 0.8614
1118 MZB 0.8613
1119 FF3 0.8613
1120 4CL 0.8612
1121 7B4 0.8612
1122 EVA 0.8611
1123 MEW 0.8611
1124 AJ2 0.8610
1125 CTS 0.8609
1126 44W 0.8605
1127 MRY 0.8603
1128 ADA 0.8600
1129 IOS 0.8600
1130 GXL 0.8599
1131 EPR 0.8594
1132 DHQ 0.8592
1133 SDF 0.8591
1134 FPY 0.8591
1135 MO8 0.8590
1136 LRH 0.8588
1137 AZA 0.8586
1138 0W8 0.8586
1139 ADZ 0.8584
1140 7WA 0.8583
1141 GLA 0.8583
1142 E0O 0.8580
1143 TH0 0.8580
1144 PEZ 0.8578
1145 AFR 0.8576
1146 7WR 0.8575
1147 15L 0.8572
1148 CIT 0.8572
1149 2ZQ 0.8572
1150 Z6J 0.8570
1151 GCU 0.8569
1152 GTR 0.8569
1153 9DG 0.8566
1154 DTL 0.8563
1155 DE3 0.8561
1156 6MP 0.8561
1157 PXL 0.8559
1158 TLM 0.8556
1159 M44 0.8556
1160 VOH 0.8553
1161 GUN 0.8553
1162 F81 0.8551
1163 ZYR 0.8550
1164 XHP 0.8547
1165 B62 0.8545
1166 GIV 0.8544
1167 DX4 0.8537
1168 BTE 0.8535
1169 PA1 0.8534
1170 GAF 0.8533
1171 B57 0.8532
1172 2FG 0.8531
1173 0FO 0.8530
1174 QBS 0.8530
1175 GGB 0.8530
1176 KBG 0.8525
1177 X6X 0.8525
1178 G8M 0.8525
1179 TWO 0.8515
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