Receptor
PDB id Resolution Class Description Source Keywords
1ABN 2.4 Å EC: 1.1.1.21 THE CRYSTAL STRUCTURE OF THE ALDOSE REDUCTASE NADPH BINARY COMPLEX HOMO SAPIENS OXIDOREDUCTASE
Ref.: THE CRYSTAL STRUCTURE OF THE ALDOSE REDUCTASE.NADPH BINARY COMPLEX. J.BIOL.CHEM. V. 267 24841 1992
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NDP A:351;
Valid;
none;
submit data
745.421 C21 H30 N7 O17 P3 c1nc(...
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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 (110)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
2 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
3 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
5 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)NC....
6 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
7 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 CC(=Cc1ccc....
9 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
10 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
13 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
14 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
15 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
16 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSSC1CCC....
17 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
18 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
19 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
20 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
21 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
22 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
23 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
24 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
25 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
28 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
29 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
30 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
31 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
32 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
33 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
34 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
35 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
37 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
38 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
39 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
40 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
42 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
44 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
45 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
46 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
47 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
48 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
49 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
50 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
51 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
53 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
54 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
56 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
59 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
60 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
61 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
62 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
66 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
67 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
69 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
70 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
72 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
73 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
74 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
75 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
76 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
77 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
78 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
79 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
81 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
82 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
83 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
84 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
85 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
86 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
88 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
89 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
90 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
91 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
92 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
93 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
96 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
97 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
98 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
99 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
101 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
102 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
103 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
104 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
106 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
107 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
108 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
109 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
110 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
70% Homology Family (161)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
2 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
3 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
5 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)NC....
6 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
7 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 CC(=Cc1ccc....
9 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
10 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
13 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
14 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
15 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
16 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSSC1CCC....
17 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
18 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
19 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
20 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
21 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
22 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
23 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
24 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
25 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
28 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
29 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
30 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
31 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
32 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
33 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
34 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
35 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
37 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
38 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
39 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
40 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
42 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
44 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
45 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
46 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
47 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
48 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
49 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
50 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
51 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
53 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
54 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
56 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
59 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
60 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
61 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
62 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
66 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
67 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
69 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
70 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
72 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
73 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
74 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
75 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
76 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
77 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
78 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
79 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
81 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
82 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
83 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
84 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
85 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
86 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
88 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
89 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
90 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
91 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
92 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
93 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
96 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
97 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
98 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
99 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
101 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
102 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
103 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
104 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
106 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
107 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
108 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
109 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
110 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
111 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
112 1RY0 - PG2 C20 H32 O5 CCCCCC(C=C....
113 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
114 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
115 1RY8 - RUT C27 H30 O16 CC1C(C(C(C....
116 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CCC2(C....
117 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
118 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
119 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
120 3CMF - PDN C21 H26 O5 CC12CC(=O)....
121 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
122 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
124 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
125 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 CC12CCC3C(....
126 3CAV - CI2 C21 H32 O2 CC(=O)C1CC....
127 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
128 3COT - STR C21 H30 O2 CC(=O)C1CC....
129 3UZY Ki = 47.1 uM BDT C19 H30 O2 CC12CCC(=O....
130 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
133 3CV6 ic50 = 50 uM HXS C18 H22 O2 CCC(c1ccc(....
134 2IPG - FFA C19 H28 O2 CC12CCC3C(....
135 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
136 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
137 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
138 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
139 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
140 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
141 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
142 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
143 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
144 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
145 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 CC(=Cc1ccc....
146 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
147 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
148 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
149 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
151 4L1W - STR C21 H30 O2 CC(=O)C1CC....
152 4L1X - STR C21 H30 O2 CC(=O)C1CC....
153 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
155 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
156 2IPJ - FFA C19 H28 O2 CC12CCC3C(....
157 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
159 1AFS - TES C19 H28 O2 CC12CCC3C(....
160 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 1Q13 - TES C19 H28 O2 CC12CCC3C(....
50% Homology Family (199)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
2 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
3 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
5 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)NC....
6 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
7 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
8 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 CC(=Cc1ccc....
9 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
10 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
13 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
14 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
15 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
16 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSSC1CCC....
17 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
18 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
19 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
20 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
21 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
22 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
23 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
24 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
25 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
27 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
28 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
29 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
30 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
31 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
32 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
33 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
34 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
35 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
36 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
37 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
38 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
39 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
40 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
41 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
42 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
44 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
45 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
46 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
47 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
48 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
49 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
50 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
51 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
53 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
54 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
55 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
56 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
57 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
58 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
59 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
60 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
61 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
62 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
63 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
64 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
66 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
67 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
69 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
70 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
72 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
73 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
74 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
75 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
76 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
77 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
78 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
79 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
81 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
82 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
83 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
84 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
85 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
86 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
88 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
89 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
90 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
91 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
92 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
93 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
95 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
96 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
97 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
98 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
99 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
100 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
101 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
102 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
103 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
104 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
105 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
106 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
107 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
108 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
109 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
110 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
111 1XF0 - ASD C19 H26 O2 CC12CCC(=O....
112 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
113 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
114 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
115 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S CC1CCCCN1S....
116 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
117 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
118 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
119 1RY0 - PG2 C20 H32 O5 CCCCCC(C=C....
120 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
121 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
122 1RY8 - RUT C27 H30 O16 CC1C(C(C(C....
123 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CCC2(C....
124 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
125 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
126 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
127 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
128 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
129 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
130 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
132 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
133 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
134 3BUR Ki = 14.45 uM TES C19 H28 O2 CC12CCC3C(....
135 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
136 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
137 3UZX - AOX C19 H30 O2 CC12CCC(CC....
138 3CMF - PDN C21 H26 O5 CC12CC(=O)....
139 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
140 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
141 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
143 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 CC12CCC3C(....
144 3CAV - CI2 C21 H32 O2 CC(=O)C1CC....
145 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 3COT - STR C21 H30 O2 CC(=O)C1CC....
147 3UZY Ki = 47.1 uM BDT C19 H30 O2 CC12CCC(=O....
148 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
149 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
150 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
151 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
152 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
155 2IPF - FFA C19 H28 O2 CC12CCC3C(....
156 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
157 3CV6 ic50 = 50 uM HXS C18 H22 O2 CCC(c1ccc(....
158 2IPG - FFA C19 H28 O2 CC12CCC3C(....
159 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
160 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
163 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
164 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
165 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
166 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
167 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
169 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
172 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
173 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
174 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
175 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
176 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 CC(=Cc1ccc....
177 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
178 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
179 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
180 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
181 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
182 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
184 4L1W - STR C21 H30 O2 CC(=O)C1CC....
185 4L1X - STR C21 H30 O2 CC(=O)C1CC....
186 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
187 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
188 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
189 2IPJ - FFA C19 H28 O2 CC12CCC3C(....
190 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
191 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
193 1AFS - TES C19 H28 O2 CC12CCC3C(....
194 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 1Q13 - TES C19 H28 O2 CC12CCC3C(....
196 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
197 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
198 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
199 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NDP; Similar ligands found: 138
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 DG1 0.68 1
8 1DG 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 AP0 0.598361 0.948718
15 A2P 0.598039 0.881579
16 NJP 0.574803 0.923077
17 25L 0.550847 0.934211
18 ODP 0.550388 0.936709
19 NAX 0.544 0.949367
20 25A 0.53913 0.921053
21 2AM 0.529412 0.87013
22 NAP 0.514493 0.922078
23 EAD 0.507143 0.949367
24 A2D 0.504673 0.921053
25 NA0 0.496454 0.910256
26 TXD 0.496124 0.911392
27 AGS 0.495575 0.875
28 SAP 0.495575 0.875
29 P1H 0.493056 0.925926
30 CO7 0.489796 0.791209
31 TAP 0.489362 0.864198
32 PAP 0.482456 0.907895
33 BA3 0.481818 0.921053
34 NAJ PZO 0.478261 0.924051
35 ATP 0.477876 0.921053
36 B4P 0.477477 0.921053
37 AP5 0.477477 0.921053
38 ADP 0.477477 0.921053
39 OAD 0.47541 0.897436
40 5FA 0.473684 0.921053
41 APR 0.473684 0.896104
42 AQP 0.473684 0.921053
43 AR6 0.473684 0.896104
44 3OD 0.467742 0.897436
45 50T 0.464912 0.884615
46 PO4 PO4 A A A A PO4 0.463415 0.857143
47 V3L 0.461538 0.896104
48 2A5 0.46087 0.85
49 4AD 0.459016 0.875
50 ADQ 0.459016 0.897436
51 A1R 0.459016 0.841463
52 OVE 0.458716 0.8375
53 PPS 0.457627 0.811765
54 AD9 0.456897 0.897436
55 M33 0.45614 0.884615
56 CA0 0.45614 0.897436
57 ADJ 0.455882 0.879518
58 A3P 0.455357 0.894737
59 ACP 0.452174 0.897436
60 ENP 0.451613 0.85
61 UP5 0.451128 0.948052
62 SRP 0.45 0.8625
63 ANP 0.449153 0.897436
64 ACQ 0.449153 0.897436
65 PRX 0.448276 0.82716
66 5AL 0.445378 0.884615
67 ADX 0.443478 0.811765
68 A 0.436364 0.894737
69 AMP 0.436364 0.894737
70 4TC 0.433824 0.924051
71 DCA 0.433566 0.788889
72 ETB 0.433566 0.797753
73 BIS 0.433071 0.864198
74 1ZZ 0.433071 0.802326
75 00A 0.432 0.864198
76 ATF 0.429752 0.886076
77 3AM 0.427273 0.857143
78 N01 0.426573 0.884615
79 LAD 0.425197 0.821429
80 PR8 0.425197 0.811765
81 DTP 0.425 0.8375
82 AMO 0.424 0.886076
83 PAJ 0.424 0.843373
84 APC 0.423729 0.886076
85 UPA 0.423358 0.935897
86 PTJ 0.421875 0.853659
87 FYA 0.421875 0.860759
88 CNA 0.421429 0.910256
89 PUA 0.42069 0.9125
90 NXX 0.419118 0.910256
91 DND 0.419118 0.910256
92 AV2 0.418033 0.848101
93 COA 0.417808 0.788889
94 DAT 0.415254 0.8375
95 NDO 0.414966 0.897436
96 139 0.414286 0.901235
97 TAT 0.413223 0.886076
98 3AT 0.413223 0.896104
99 YLB 0.413043 0.784091
100 ABM 0.412281 0.848101
101 YAP 0.412214 0.875
102 YLP 0.411765 0.784091
103 ME8 0.410853 0.802326
104 NB8 0.410853 0.853659
105 SON 0.410256 0.886076
106 AHX 0.409449 0.853659
107 DLL 0.409449 0.909091
108 CAO 0.409396 0.763441
109 COS 0.409396 0.771739
110 30N 0.409396 0.72449
111 AMX 0.409396 0.797753
112 APX 0.407692 0.841463
113 SRA 0.40708 0.85
114 CMX 0.406667 0.788889
115 SCO 0.406667 0.788889
116 TYM 0.405797 0.886076
117 COD 0.405594 0.777778
118 OXK 0.405229 0.771739
119 CA6 0.405229 0.70297
120 AP2 0.405172 0.886076
121 A12 0.405172 0.886076
122 LAQ 0.404412 0.802326
123 T5A 0.404255 0.914634
124 FAM 0.403974 0.771739
125 FCX 0.403974 0.763441
126 ACO 0.403974 0.763441
127 AMP MG 0.403509 0.825
128 ADP VO4 0.403226 0.860759
129 YLC 0.402878 0.823529
130 1VU 0.402597 0.763441
131 FA5 0.401515 0.886076
132 HAX 0.401316 0.771739
133 CAJ 0.4 0.771739
134 AR6 AR6 0.4 0.871795
135 APU 0.4 0.923077
136 AFH 0.4 0.843373
137 A U 0.4 0.898734
138 TXA 0.4 0.886076
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MAR; Ligand: NAP; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 1mar.bio1) has 82 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2WZM NA7 0.0002567 0.52314
2 2WZM NA7 0.0005166 0.5123
3 1WW5 SGA BGC 0.01191 0.44894
4 1YNQ NDP 0.003609 0.44748
5 2C91 NAP 0.001529 0.44574
6 2C91 NAP 0.001695 0.4439
7 2C91 NAP 0.001746 0.44338
8 2BP1 NDP 0.001898 0.44189
9 2C91 NAP 0.001929 0.44161
10 3WY9 GDP 0.03064 0.44153
11 2BP1 NDP 0.001953 0.44139
12 2C91 NAP 0.001986 0.44108
13 2C91 NAP 0.002033 0.44068
14 2C91 NAP 0.002056 0.44047
15 2C91 NAP 0.00206 0.44044
16 2C91 NAP 0.002078 0.44028
17 2C91 NAP 0.002136 0.4398
18 4JTA NAP 0.003107 0.43538
19 3IHB GLU 0.04066 0.43318
20 1EXB NDP 0.004249 0.42974
21 1GVE NAP 0.004899 0.42717
22 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.0486 0.42304
23 1PZ0 NAP 0.02627 0.42264
24 3EAU PDN 0.004765 0.42142
25 3EAU NDP 0.004765 0.42142
26 3BFV ADP 0.04386 0.41942
27 2HHP FLC 0.04103 0.41002
Pocket No.: 2; Query (leader) PDB : 1MAR; Ligand: ZST; Similar sites found: 27
This union binding pocket(no: 2) in the query (biounit: 1mar.bio1) has 82 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 2WZM NA7 0.0002567 0.52314
2 2WZM NA7 0.0005166 0.5123
3 1WW5 SGA BGC 0.01191 0.44894
4 1YNQ NDP 0.003609 0.44748
5 2C91 NAP 0.001529 0.44574
6 2C91 NAP 0.001695 0.4439
7 2C91 NAP 0.001746 0.44338
8 2BP1 NDP 0.001898 0.44189
9 2C91 NAP 0.001929 0.44161
10 3WY9 GDP 0.03064 0.44153
11 2BP1 NDP 0.001953 0.44139
12 2C91 NAP 0.001986 0.44108
13 2C91 NAP 0.002033 0.44068
14 2C91 NAP 0.002056 0.44047
15 2C91 NAP 0.00206 0.44044
16 2C91 NAP 0.002078 0.44028
17 2C91 NAP 0.002136 0.4398
18 4JTA NAP 0.003107 0.43538
19 3IHB GLU 0.04066 0.43318
20 1EXB NDP 0.004249 0.42974
21 1GVE NAP 0.004899 0.42717
22 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.0486 0.42304
23 1PZ0 NAP 0.02627 0.42264
24 3EAU PDN 0.004765 0.42142
25 3EAU NDP 0.004765 0.42142
26 3BFV ADP 0.04386 0.41942
27 2HHP FLC 0.04103 0.41002
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