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Receptor
PDB id Resolution Class Description Source Keywords
2F2K 1.94 Å EC: 1.1.1.21 ALDOSE REDUCTASE TERTIARY COMPLEX WITH NADPH AND DEG HOMO SAPIENS INHIBITOR GLUTATHIONE TERTIARY COMPLEX DICARBOXYETHYL GLUTATHIONE OXIDOREDUCTASE
Ref.: STRUCTURE OF A GLUTATHIONE CONJUGATE BOUND TO THE ACTIVE SITE OF ALDOSE REDUCTASE. PROTEINS V. 64 101 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:350;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
TGG A:351;
Valid;
none;
submit data
423.396 C14 H21 N3 O10 S C(CC(...
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 (118)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
3 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
4 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
5 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
6 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
8 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
9 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
10 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
11 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
12 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
13 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
14 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
15 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
16 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
17 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
18 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
19 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
20 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
21 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
22 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
23 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
24 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
25 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
26 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
27 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
29 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
30 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
32 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
33 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
35 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
37 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
39 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
40 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
42 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
44 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
45 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
47 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
48 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
51 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
54 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
56 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
57 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
58 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
59 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
60 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
61 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
62 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
64 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
65 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
66 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
67 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
68 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
71 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
72 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
73 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
74 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
76 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
77 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
79 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
80 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
81 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
82 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
83 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
86 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
87 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
88 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
89 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
90 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
91 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
92 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
93 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
94 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
95 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
96 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
97 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
98 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
99 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
100 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
101 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
102 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
103 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
104 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
106 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
107 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
108 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
109 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
110 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
111 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
112 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
113 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
114 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
115 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
116 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
118 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
70% Homology Family (104)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
3 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
4 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
5 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
6 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
7 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
8 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
9 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
10 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
11 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
12 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
13 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
14 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
15 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
16 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
17 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
18 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
19 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
20 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
21 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
22 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
23 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
24 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
25 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
26 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
27 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
29 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
30 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
32 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
33 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
34 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
35 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
37 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
39 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
40 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
42 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
44 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
45 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
47 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
48 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
51 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
54 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
56 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
57 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
58 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
59 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
60 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
61 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
62 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
63 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
64 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
65 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
66 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
67 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
68 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
71 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
72 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
73 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
74 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
75 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
76 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
77 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
79 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
80 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
81 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
82 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
83 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
86 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
87 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
88 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
89 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
90 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
91 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
92 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
94 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
95 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
97 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
98 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
99 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
101 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
102 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
50% Homology Family (234)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 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 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
21 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
22 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
23 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
24 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
25 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
26 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
28 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
29 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
36 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
37 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
38 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
39 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
41 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
42 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
44 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
45 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
47 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
48 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
49 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
51 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
52 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
53 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
54 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
55 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
56 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
58 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
59 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
60 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
62 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
65 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
66 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
67 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
68 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
70 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
72 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
73 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
74 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
75 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
77 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
78 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
79 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
81 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
82 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
84 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
85 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
87 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
88 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
90 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
91 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
93 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
95 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
96 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
97 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
98 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
99 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
105 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
106 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
107 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
108 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
109 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
110 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
111 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
112 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
113 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
115 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
116 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
117 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
119 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
121 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
122 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
123 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
124 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
126 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
128 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
129 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
130 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
131 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
132 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
133 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
134 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
135 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
136 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
137 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
138 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
139 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
140 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
141 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
142 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
143 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
144 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
145 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
146 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
147 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
148 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
149 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
150 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
151 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
152 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3CMF - PDN C21 H26 O5 C[C@]12CC(....
155 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
157 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
160 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 3COT - STR C21 H30 O2 CC(=O)[C@H....
162 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
163 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
164 3UZX - AOX C19 H30 O2 C[C@]12CC[....
165 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
166 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
167 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 2IPF - FFA C19 H28 O2 C[C@]12CC[....
169 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
170 2IPG - FFA C19 H28 O2 C[C@]12CC[....
171 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
172 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
173 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
176 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
177 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 4L1W - STR C21 H30 O2 CC(=O)[C@H....
179 4L1X - STR C21 H30 O2 CC(=O)[C@H....
180 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
183 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
186 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
187 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
188 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
189 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
190 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
191 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
193 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
197 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
198 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
201 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
203 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
204 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
207 1Q13 - TES C19 H28 O2 C[C@]12CC[....
208 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
209 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
211 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
212 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
213 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
214 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
216 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
218 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 5ZCM - NDP DTT n/a n/a
221 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
223 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
225 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
226 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
227 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
228 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
230 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
231 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
233 1AFS - TES C19 H28 O2 C[C@]12CC[....
234 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDP 1 1
2 0WD 0.827273 1
3 NAI 0.803738 0.986842
4 NMN AMP PO4 0.794643 0.948052
5 NPW 0.692308 0.962025
6 NZQ 0.686441 0.987013
7 1DG 0.68 1
8 DG1 0.68 1
9 A2R 0.650943 0.909091
10 A22 0.64486 0.934211
11 TXP 0.644628 0.924051
12 ATR 0.640777 0.894737
13 NA7 0.636364 0.886076
14 XNP 0.620968 0.949367
15 AP0 0.598361 0.948718
16 A2P 0.598039 0.881579
17 NJP 0.574803 0.923077
18 25L 0.550847 0.934211
19 ODP 0.550388 0.936709
20 NAX 0.544 0.949367
21 25A 0.53913 0.921053
22 80F 0.537879 0.914634
23 2AM 0.529412 0.87013
24 6V0 0.519685 0.974026
25 NAP 0.514493 0.922078
26 7L1 0.507143 0.763441
27 EAD 0.507143 0.949367
28 A2D 0.504673 0.921053
29 TXE 0.503876 0.935897
30 NA0 0.496454 0.910256
31 TXD 0.496124 0.911392
32 SAP 0.495575 0.875
33 AGS 0.495575 0.875
34 P1H 0.493056 0.925926
35 CO7 0.489796 0.791209
36 TAP 0.489362 0.864198
37 PAP 0.482456 0.907895
38 BA3 0.481818 0.921053
39 NAJ PZO 0.478261 0.924051
40 ATP 0.477876 0.921053
41 HEJ 0.477876 0.921053
42 B4P 0.477477 0.921053
43 AP5 0.477477 0.921053
44 ADP 0.477477 0.921053
45 OAD 0.47541 0.897436
46 AR6 0.473684 0.896104
47 AQP 0.473684 0.921053
48 5FA 0.473684 0.921053
49 APR 0.473684 0.896104
50 AN2 0.473214 0.909091
51 3OD 0.467742 0.897436
52 50T 0.464912 0.884615
53 NAJ PYZ 0.464789 0.879518
54 9X8 0.463415 0.851852
55 PO4 PO4 A A A A PO4 0.463415 0.857143
56 V3L 0.461538 0.896104
57 2A5 0.46087 0.85
58 AT4 0.460177 0.886076
59 A1R 0.459016 0.841463
60 4AD 0.459016 0.875
61 ADQ 0.459016 0.897436
62 OVE 0.458716 0.8375
63 OMR 0.458647 0.813953
64 PPS 0.457627 0.811765
65 AD9 0.456897 0.897436
66 CA0 0.45614 0.897436
67 M33 0.45614 0.884615
68 ADJ 0.455882 0.879518
69 A3P 0.455357 0.894737
70 ACP 0.452174 0.897436
71 ENP 0.451613 0.85
72 UP5 0.451128 0.948052
73 SRP 0.45 0.8625
74 ANP 0.449153 0.897436
75 ACQ 0.449153 0.897436
76 PRX 0.448276 0.82716
77 A3R 0.447154 0.841463
78 5AL 0.445378 0.884615
79 7D4 0.443478 0.8375
80 ADX 0.443478 0.811765
81 6YZ 0.438017 0.897436
82 A 0.436364 0.894737
83 AMP 0.436364 0.894737
84 4TC 0.433824 0.924051
85 7D3 0.433628 0.8375
86 DCA 0.433566 0.788889
87 ETB 0.433566 0.797753
88 BIS 0.433071 0.864198
89 1ZZ 0.433071 0.802326
90 00A 0.432 0.864198
91 ATF 0.429752 0.886076
92 DQV 0.428571 0.934211
93 0T1 0.427586 0.788889
94 5SV 0.427419 0.788235
95 8QN 0.427419 0.884615
96 3AM 0.427273 0.857143
97 N01 0.426573 0.884615
98 PR8 0.425197 0.811765
99 LAD 0.425197 0.821429
100 WAQ 0.425197 0.841463
101 DTP 0.425 0.8375
102 AMO 0.424 0.886076
103 PAJ 0.424 0.843373
104 APC 0.423729 0.886076
105 UPA 0.423358 0.935897
106 48N 0.422222 0.853659
107 FYA 0.421875 0.860759
108 PTJ 0.421875 0.853659
109 CNA 0.421429 0.910256
110 PUA 0.42069 0.9125
111 DND 0.419118 0.910256
112 NXX 0.419118 0.910256
113 AV2 0.418033 0.848101
114 COA 0.417808 0.788889
115 3UK 0.417323 0.897436
116 OOB 0.416 0.909091
117 IVC 0.415584 0.78022
118 DAT 0.415254 0.8375
119 NDO 0.414966 0.897436
120 139 0.414286 0.901235
121 B5V 0.414062 0.886076
122 T99 0.413223 0.886076
123 TAT 0.413223 0.886076
124 3AT 0.413223 0.896104
125 YLB 0.413043 0.784091
126 62F 0.4125 0.823529
127 ABM 0.412281 0.848101
128 B5M 0.412214 0.875
129 YAP 0.412214 0.875
130 YLP 0.411765 0.784091
131 NB8 0.410853 0.853659
132 ME8 0.410853 0.802326
133 SON 0.410256 0.886076
134 DLL 0.409449 0.909091
135 AHX 0.409449 0.853659
136 CAO 0.409396 0.763441
137 30N 0.409396 0.72449
138 AMX 0.409396 0.797753
139 COS 0.409396 0.771739
140 7D5 0.409091 0.8125
141 4UW 0.408759 0.9125
142 F2R 0.408451 0.825581
143 APX 0.407692 0.841463
144 SRA 0.40708 0.85
145 CMX 0.406667 0.788889
146 SCO 0.406667 0.788889
147 TYM 0.405797 0.886076
148 COD 0.405594 0.777778
149 CA6 0.405229 0.70297
150 OXK 0.405229 0.771739
151 AP2 0.405172 0.886076
152 A12 0.405172 0.886076
153 9SN 0.40458 0.853659
154 LAQ 0.404412 0.802326
155 T5A 0.404255 0.914634
156 FAM 0.403974 0.771739
157 ACO 0.403974 0.763441
158 FCX 0.403974 0.763441
159 VO4 ADP 0.403226 0.860759
160 ADP VO4 0.403226 0.860759
161 YLC 0.402878 0.823529
162 1VU 0.402597 0.763441
163 B5Y 0.401515 0.875
164 FA5 0.401515 0.886076
165 HAX 0.401316 0.771739
166 AR6 AR6 0.4 0.871795
167 CAJ 0.4 0.771739
168 AFH 0.4 0.843373
169 APU 0.4 0.923077
170 A U 0.4 0.898734
171 TXA 0.4 0.886076
172 4UU 0.4 0.948052
Ligand no: 2; Ligand: TGG; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 TGG 1 1
2 GDS 0.677419 0.883721
3 GS8 0.677419 0.765957
4 GSM 0.666667 0.837209
5 AHE 0.65625 0.857143
6 HGD 0.646154 0.840909
7 GSH 0.587302 0.9
8 GTS 0.575758 0.637931
9 0HH 0.565789 0.787234
10 GBP 0.560976 0.606557
11 GIP 0.548781 0.606557
12 BOB 0.548781 0.791667
13 GSB 0.545455 0.837209
14 GSF 0.544118 0.698113
15 GSO 0.538462 0.818182
16 GNB 0.517241 0.633333
17 GTB 0.512195 0.637931
18 GBI 0.506024 0.75
19 ESG 0.5 0.684211
20 GTD 0.5 0.633333
21 L9X 0.5 0.684211
22 GDN 0.494118 0.612903
23 1R4 0.494118 0.627119
24 GPR 0.488372 0.72549
25 GPS 0.488372 0.72549
26 48T 0.482759 0.765957
27 BWS 0.477612 0.829268
28 GVX 0.477273 0.804348
29 LTX 0.474747 0.791667
30 HGS 0.457143 0.880952
31 HCG 0.450704 0.878049
32 LZ6 0.442105 0.698113
33 TS4 0.435294 0.808511
34 GTX 0.432099 0.770833
35 3GC 0.421875 0.825
36 0HG 0.411765 0.734694
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: 19
This union binding pocket(no: 1) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand Sequence Similarity
1 1I9Z 2IP 1.90476
2 3WY9 GDP 2.85714
3 3NV3 GAL NAG MAN 4.34783
4 1Z0N BCD 6.25
5 4YEE 4CQ 6.66667
6 4M7J KDA KDO KDO 10.0457
7 2BP1 NDP 10.1587
8 5NFB 8VT 14.7727
9 2C91 NAP 16.5079
10 1GVE NAP 17.4603
11 1YNQ NDP 23.1746
12 1LQA NDP 23.4921
13 4JTA NAP 25.0794
14 1EXB NDP 25.0794
15 3EAU NDP 25.0794
16 3EAU PDN 25.0794
17 5T79 NDP 29.8413
18 1PZ1 NAP 30.1587
19 1PZ0 NAP 39.1026
Pocket No.: 2; Query (leader) PDB : 1MAR; Ligand: ZST; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand Sequence Similarity
1 1I9Z 2IP 1.90476
2 3WY9 GDP 2.85714
3 3NV3 GAL NAG MAN 4.34783
4 1Z0N BCD 6.25
5 4YEE 4CQ 6.66667
6 4M7J KDA KDO KDO 10.0457
7 2BP1 NDP 10.1587
8 5NFB 8VT 14.7727
9 2C91 NAP 16.5079
10 1GVE NAP 17.4603
11 1YNQ NDP 23.1746
12 1LQA NDP 23.4921
13 4JTA NAP 25.0794
14 1EXB NDP 25.0794
15 3EAU PDN 25.0794
16 3EAU NDP 25.0794
17 5T79 NDP 29.8413
18 1PZ1 NAP 30.1587
19 1PZ0 NAP 39.1026
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