Receptor
PDB id Resolution Class Description Source Keywords
2IQ0 1.95 Å EC: 1.1.1.21 CRYSTAL STRUCTURE OF ALDOSE REDUCTASE COMPLEXED WITH HEXANOIC ACID HOMO SAPIENS TIM-BARREL ARI ALDO-KETO REDUCTASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND THERMODYNAMIC STUDIES OF SIMPLE ALDOSE 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
6NA A:317;
Valid;
none;
Ki = 68.6 uM
116.158 C6 H12 O2 CCCCC...
NAP A:316;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MAR 1.8 Å EC: 1.1.1.21 REFINED 1.8 ANGSTROMS STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE POTENT INHIBITOR ZOPOLRESTAT HOMO SAPIENS OXIDOREDUCTASE(NADP)
Ref.: REFINED 1.8 A STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE POTENT INHIBITOR ZOPOLRESTAT. PROC.NATL.ACAD.SCI.USA V. 90 9847 1993
Members (115)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
36 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
38 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
39 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
40 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
41 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
42 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
43 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
44 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
45 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
46 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
47 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
50 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
51 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
52 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
53 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
54 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
56 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
57 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
58 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
59 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
60 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
61 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
63 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
64 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
65 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
66 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
67 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
69 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
70 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
71 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
72 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
73 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
75 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
76 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
77 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
78 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
79 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
80 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
81 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
82 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
83 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
84 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
85 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
86 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
87 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
88 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
91 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
92 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
93 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
94 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
95 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
96 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
97 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
98 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
99 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
100 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
101 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
102 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
103 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
105 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
106 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
107 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
108 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
109 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
110 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
111 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
112 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
113 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
115 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
70% Homology Family (181)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
2 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
3 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
5 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
6 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
7 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
8 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
9 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
10 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
11 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
12 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
15 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
16 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
17 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
18 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
20 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
21 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
22 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
23 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
24 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
25 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
26 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
27 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
28 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
29 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
30 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
31 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
32 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
33 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
34 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
35 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
36 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
37 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
38 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
39 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
41 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
42 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
43 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
44 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
45 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
47 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
48 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
49 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
50 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
51 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
52 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
53 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
54 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
56 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
57 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
58 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
59 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
60 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
61 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
62 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
63 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
64 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
65 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
66 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
67 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
68 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
69 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
70 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
71 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
72 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
73 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
75 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
76 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
77 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
78 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
79 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
81 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
82 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
83 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
84 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
85 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
87 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
88 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
89 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
90 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
91 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
92 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
93 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
94 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
95 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
96 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
97 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
98 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
100 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
101 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
102 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
103 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
104 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
105 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
106 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
107 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
108 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
109 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
110 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
111 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
112 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
113 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
114 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
115 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
116 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
117 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
118 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
119 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
120 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
121 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
122 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
123 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
124 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
125 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
126 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
127 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
128 3CMF - PDN C21 H26 O5 C[C@]12CC(....
129 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
130 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
131 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
132 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
134 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 3COT - STR C21 H30 O2 CC(=O)[C@H....
136 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
137 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
138 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
139 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
140 2IPG - FFA C19 H28 O2 C[C@]12CC[....
141 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
142 4L1W - STR C21 H30 O2 CC(=O)[C@H....
143 4L1X - STR C21 H30 O2 CC(=O)[C@H....
144 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
145 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
147 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
149 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
150 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
151 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
152 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
153 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
154 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
155 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
157 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
158 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
159 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
160 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
161 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
162 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
164 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
165 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
167 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
168 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 1Q13 - TES C19 H28 O2 C[C@]12CC[....
172 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
173 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
174 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
176 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
177 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
178 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
179 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
180 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
181 1AFS - TES C19 H28 O2 C[C@]12CC[....
50% Homology Family (227)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
25 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
26 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
29 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
30 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
32 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
33 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
34 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
35 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
36 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
37 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
38 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
39 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
40 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
41 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
42 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
43 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
44 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
45 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
46 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
47 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
48 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
49 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
50 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
51 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
52 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
53 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
54 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
55 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
56 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
57 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
58 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
59 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
60 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
61 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
62 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
63 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
64 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
65 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
66 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
67 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
69 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
70 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
71 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
72 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
73 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
74 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
75 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
77 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
78 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
79 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
80 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
81 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
82 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
83 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
84 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
85 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
86 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
87 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
88 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
89 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
90 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
91 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
92 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
93 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
94 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
95 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
96 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
97 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
98 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
99 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
100 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
102 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
103 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
104 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
105 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
106 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
107 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
108 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
109 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
110 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
112 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
113 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
114 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
115 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
116 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
118 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
119 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
120 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
121 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
122 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
123 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
124 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
125 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
126 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
127 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
128 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
129 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
130 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
131 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
132 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
133 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
134 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
135 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
136 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
137 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
138 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
139 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
140 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
141 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
143 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
145 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
146 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
147 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
148 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
149 3CMF - PDN C21 H26 O5 C[C@]12CC(....
150 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
151 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
152 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
153 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
154 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
155 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
156 3COT - STR C21 H30 O2 CC(=O)[C@H....
157 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
158 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
159 3UZX - AOX C19 H30 O2 C[C@]12CC[....
160 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
161 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
162 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
163 2IPF - FFA C19 H28 O2 C[C@]12CC[....
164 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
165 2IPG - FFA C19 H28 O2 C[C@]12CC[....
166 2P5N - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
168 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
169 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
170 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
171 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
172 4L1W - STR C21 H30 O2 CC(=O)[C@H....
173 4L1X - STR C21 H30 O2 CC(=O)[C@H....
174 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
175 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
176 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
177 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
178 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
179 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
180 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
181 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
182 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
183 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
184 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
185 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
186 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
187 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
188 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
189 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
190 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
191 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
192 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
193 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
195 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
196 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
197 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
198 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
199 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
200 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
201 1Q13 - TES C19 H28 O2 C[C@]12CC[....
202 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
203 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
206 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
207 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
208 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
210 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
211 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
212 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
213 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
214 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
218 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
219 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
220 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
221 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
222 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
223 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
224 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
226 1AFS - TES C19 H28 O2 C[C@]12CC[....
227 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6NA; Similar ligands found: 30
No: Ligand ECFP6 Tc MDL keys Tc
1 6NA 1 1
2 SHV 0.782609 0.95
3 OCA 0.75 0.904762
4 STE 0.72 0.904762
5 11A 0.72 0.904762
6 KNA 0.72 0.904762
7 DCR 0.72 0.904762
8 TDA 0.72 0.904762
9 DKA 0.72 0.904762
10 F23 0.72 0.904762
11 DAO 0.72 0.904762
12 PLM 0.72 0.904762
13 MYR 0.72 0.904762
14 F15 0.72 0.904762
15 LEA 0.681818 0.894737
16 0L1 0.619048 0.608696
17 KTC 0.580645 0.791667
18 BUA 0.545455 0.736842
19 ELA 0.529412 0.863636
20 OLA 0.529412 0.863636
21 PAM 0.529412 0.863636
22 NER 0.529412 0.863636
23 VCA 0.529412 0.863636
24 MYZ 0.5 0.818182
25 ODD 0.486486 0.826087
26 EIC 0.461538 0.826087
27 EOD 0.461538 0.633333
28 M12 0.454545 0.782609
29 3LA 0.428571 0.72
30 ACD 0.410256 0.826087
Ligand no: 2; Ligand: NAP; Similar ligands found: 127
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 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
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 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MAR; Ligand: NAP; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WY9 GDP 0.03118 0.44153 2.85714
2 2C91 NAP 0.001575 0.44574 16.5079
3 5T79 NDP 0.0003904 0.48841 29.8413
4 1PZ0 NAP 0.02681 0.42264 39.1026
Pocket No.: 2; Query (leader) PDB : 1MAR; Ligand: ZST; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 1mar.bio1) has 83 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WY9 GDP 0.03118 0.44153 2.85714
2 2C91 NAP 0.001575 0.44574 16.5079
3 5T79 NDP 0.0003904 0.48841 29.8413
4 1PZ0 NAP 0.02681 0.42264 39.1026
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