Receptor
PDB id Resolution Class Description Source Keywords
4fa3 2.2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HUMAN 17BETA-HYDROXYSTEROID DEHYDROGENA IN COMPLEX WITH (R)-1-(NAPHTHALEN-2-YLSULFONYL)PIPERIDINE-3C ARBOXYLIC ACID (86) HOMO SAPIENS TIM-BARREL ALDO-KETO REDUCTASE OXIDOREDUCTASE-OXIDOREDUCTAINHIBITOR COMPLEX
Ref.: 3-(3,4-DIHYDROISOQUINOLIN-2(1H)-YLSULFONYL)BENZOIC NEW CLASS OF HIGHLY POTENT AND SELECTIVE INHIBITORS TYPE 5 17-BETA-HYDROXYSTEROID DEHYDROGENASE AKR1C3 J.MED.CHEM. V. 55 7746 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0SL A:402;
Valid;
none;
ic50 = 0.032 uM
319.375 C16 H17 N O4 S c1ccc...
ACT A:404;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:403;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NAP A:401;
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
1ZQ5 1.3 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF HUMAN ANDROGENIC 17BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 5 IN COMPLEXED WITH A POTENT INHIBITOR E M1404 HOMO SAPIENS (ALPHA/BETA)8 BARREL OXIDOREDUCTASE
Ref.: STRUCTURE-BASED INHIBITOR DESIGN FOR AN ENZYME THAT BINDS DIFFERENT STEROIDS: A POTENT INHIBITOR FOR HUMAN TYPE 5 17BETA-HYDROXYSTEROID DEHYDROGENASE. J.BIOL.CHEM. V. 282 8368 2007
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 210 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
3 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
4 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
5 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
6 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
7 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
8 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
9 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
10 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
11 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
12 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
13 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
14 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
15 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
16 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
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)N[....
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 C/C(=Cc1cc....
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 C1CSS[C@@H....
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 = 1.1e+06 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 = 1.1e+06 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 CCCCC[C@@H....
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 C[C@H]1[C@....
116 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[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 C[C@]12CC(....
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 C[C@]12CC[....
126 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
127 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
128 3COT - STR C21 H30 O2 CC(=O)[C@H....
129 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
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 CC[C@@H](c....
134 2IPG - FFA C19 H28 O2 C[C@]12CC[....
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 C/C(=Cc1cc....
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)[C@H....
152 4L1X - STR C21 H30 O2 CC(=O)[C@H....
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 C[C@]12CC[....
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 C[C@]12CC[....
160 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
161 1Q13 - TES C19 H28 O2 C[C@]12CC[....
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)N[....
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 C/C(=Cc1cc....
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 C1CSS[C@@H....
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 = 1.1e+06 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 = 1.1e+06 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 C[C@]12CCC....
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 C[C@@H]1CC....
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 CCCCC[C@@H....
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 C[C@H]1[C@....
123 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[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 C[C@]12CC[....
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 C[C@]12CC[....
138 3CMF - PDN C21 H26 O5 C[C@]12CC(....
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 C[C@]12CC[....
144 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
145 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
146 3COT - STR C21 H30 O2 CC(=O)[C@H....
147 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
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 C[C@]12CC[....
156 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
157 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
158 2IPG - FFA C19 H28 O2 C[C@]12CC[....
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 C/C(=Cc1cc....
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)[C@H....
185 4L1X - STR C21 H30 O2 CC(=O)[C@H....
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 C[C@]12CC[....
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 C[C@]12CC[....
194 1Q5M - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 1Q13 - TES C19 H28 O2 C[C@]12CC[....
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: 0SL; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 0SL 1 1
Ligand no: 2; Ligand: NAP; Similar ligands found: 114
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 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NDP 0.514493 0.922078
34 PO4 PO4 A A A A PO4 0.503937 0.930556
35 1DG 0.503401 0.922078
36 DG1 0.503401 0.922078
37 NAD TDB 0.5 0.696078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 25L 0.492308 0.958904
41 25A 0.492063 0.972222
42 NAD NDT 0.490909 0.747368
43 NMN 0.486726 0.888889
44 NGD 0.485714 0.935065
45 2AM 0.477876 0.891892
46 ADP 0.458333 0.945205
47 PAP 0.451613 0.931507
48 ADP MG 0.45082 0.906667
49 ADP BEF 0.447154 0.883117
50 BEF ADP 0.447154 0.883117
51 A2D 0.445378 0.945205
52 SAP 0.44 0.896104
53 AGS 0.44 0.896104
54 ADP PO3 0.44 0.944444
55 M33 0.439024 0.906667
56 AR6 AR6 0.438849 0.945205
57 BA3 0.438017 0.945205
58 ATP MG 0.436508 0.906667
59 ADP BMA 0.43609 0.92
60 OAD 0.43609 0.92
61 ATP 0.435484 0.945205
62 B4P 0.434426 0.945205
63 AP5 0.434426 0.945205
64 GAP 0.433071 0.92
65 0WD 0.432432 0.922078
66 2A5 0.432 0.87013
67 5FA 0.432 0.945205
68 AQP 0.432 0.945205
69 00A 0.428571 0.909091
70 CA0 0.427419 0.92
71 ADP ALF 0.426357 0.871795
72 ALF ADP 0.426357 0.871795
73 ACP 0.424 0.92
74 NAJ PZO 0.423841 0.897436
75 ADP VO4 0.423077 0.932432
76 ANP MG 0.423077 0.896104
77 V3L 0.421875 0.945205
78 ACQ 0.421875 0.92
79 ADQ 0.421053 0.92
80 APR 0.420635 0.918919
81 AR6 0.420635 0.918919
82 ATP A A A 0.42029 0.958333
83 CO7 0.419753 0.786517
84 1ZZ 0.419118 0.841463
85 3OD 0.419118 0.92
86 DLL 0.41791 0.958904
87 AD9 0.417323 0.92
88 OVE 0.416667 0.857143
89 NAX 0.416667 0.875
90 MYR AMP 0.416058 0.841463
91 AV2 0.415385 0.868421
92 A3P 0.414634 0.944444
93 NNR 0.414414 0.72973
94 ALF ADP 3PG 0.413793 0.8625
95 LA8 ALF 3PG 0.413793 0.8625
96 ANP 0.410853 0.92
97 A1R 0.410448 0.860759
98 ABM 0.409836 0.893333
99 A 0.408333 0.944444
100 AMP 0.408333 0.944444
101 SON 0.408 0.933333
102 5AL 0.407692 0.932432
103 PPS 0.407692 0.829268
104 NAI 0.406897 0.909091
105 DAL AMP 0.406015 0.932432
106 ADX 0.404762 0.829268
107 ATF 0.40458 0.907895
108 AMP DBH 0.404255 0.894737
109 139 0.402685 0.875
110 AMP MG 0.401639 0.893333
111 50T 0.401575 0.906667
112 SRP 0.401515 0.907895
113 3AM 0.4 0.90411
114 FA5 0.4 0.933333
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 1ZQ5; Ligand: E04; Similar sites found: 67
This union binding pocket (no: 1) in the query (biounit: 1zq5.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1ZQ5 E04 1.385e-23 1
2 3NTY 5P3 9.927e-17 0.71237
3 3CAQ NDP 3.221e-13 0.64918
4 1ZUA NAP 6.688e-13 0.63916
5 1FRB ZST 1.487e-13 0.6347
6 1EKO I84 1.127e-12 0.62454
7 3CV6 HXS 1.106e-12 0.60516
8 3CV7 C2U 1.498e-13 0.59131
9 3H7R NAP 8.149e-14 0.57332
10 1AFS NAP 4.883e-13 0.56093
11 2BGS NDP 1.962e-12 0.55876
12 3O3R NAP 2.709e-12 0.55496
13 1VBJ NAP 6.528e-13 0.55386
14 3H7U NAP 7.436e-13 0.5537
15 3KRB NAP 7.798e-12 0.53264
16 1VP5 NAP 8.504e-12 0.52601
17 1M9H NAD 2.793e-11 0.51444
18 1MI3 NAD 8.896e-10 0.51379
19 4IJR NDP 2.34e-11 0.50287
20 3WCZ NAP 2.071e-10 0.49261
21 1ZGD NAP 1.22e-10 0.48751
22 4H8N NDP 5.281e-09 0.47717
23 1LQA NDP 1.371e-08 0.47429
24 3WG6 NDP 7.477e-09 0.45673
25 2BP1 NDP 2.543e-07 0.45111
26 1GVE NAP 5.295e-07 0.44416
27 2C91 NAP 4.56e-07 0.43781
28 1PZ1 NAP 1.419e-07 0.42215
29 1YNQ NDP 3.428e-07 0.41891
30 2WZM NA7 9.61e-07 0.36998
31 1PZ0 NAP 6.077e-06 0.34895
32 1ZPT FAD 0.0243 0.32723
33 3G6K FAD 0.02185 0.32558
34 4OTK MLI 4.948e-06 0.32255
35 2Y88 2ER 0.0388 0.31427
36 3B9A NAG 0.0465 0.3053
37 3V49 PK0 0.03682 0.30441
38 2YG2 FLC 0.04046 0.30327
39 2ZYK GLC 0.04089 0.30316
40 3BMW GLC 0.03477 0.30202
41 2YA8 G39 0.03691 0.29575
42 1Q6O LG6 0.01835 0.29533
43 4NKT 2KH 0.01946 0.29191
44 3WIR BGC 0.04655 0.28015
45 1UJP CIT 0.03986 0.2778
46 1UTC THR 0.03885 0.27215
47 2FJK 13P 0.04112 0.27199
48 1VBJ CIT 3.687e-06 0.27143
49 1VKF CIT 0.0485 0.26934
50 1AFS TES 0.002046 0.2651
51 4KYQ FLC 0.01855 0.26245
52 3R4Z GLA 0.03356 0.25928
53 1LVM GLU 0.04407 0.25746
54 2YKL NLD 0.04627 0.25654
55 1GMN IDS 0.03609 0.25481
56 1MAR NAP 0.01946 0.25441
57 2RCA GLY 0.04873 0.25233
58 3I9U DTU 0.01551 0.25227
59 2C91 TLA 0.03781 0.25015
60 3SJK LYS 0.0356 0.25014
61 4RHS SIA 0.02518 0.24626
62 3LQV ADE 0.03888 0.24512
63 2CDP GAL 0.03303 0.24321
64 2CDO GAL 0.0339 0.24275
65 1HFU NAG 0.03557 0.23907
66 3ITA AIC 0.02093 0.2382
67 1PVC ILE 0.04959 0.23546
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