Receptor
PDB id Resolution Class Description Source Keywords
3CV7 2.41 Å EC: 1.1.1.2 CRYSTAL STRUCTURE OF PORCINE ALDEHYDE REDUCTASE TERNARY COMPLEX SUS SCROFA TIM BARREL ALDO-KETO REDUCTASE TERNARY COMPLEX ACETYLATION NADP OXIDOREDUCTASE
Ref.: STRUCTURE OF ALDEHYDE REDUCTASE IN TERNARY COMPLEX WITH COENZYME AND THE POTENT 20ALPHA-HYDROXYSTEROID DEHYDROGENASE INHIBITOR 3,5-DICHLOROSALICYLIC ACID: IMPLICATIONS FOR INHIBITOR BINDING AND SELECTIVITY ARCH.BIOCHEM.BIOPHYS. V. 479 82 2
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C2U A:371;
Valid;
none;
Ki = 5.9 nM
207.011 C7 H4 Cl2 O3 c1c(c...
NAP A:370;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
SO4 A:361;
A:362;
A:363;
A:364;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CV7 2.41 Å EC: 1.1.1.2 CRYSTAL STRUCTURE OF PORCINE ALDEHYDE REDUCTASE TERNARY COMPLEX SUS SCROFA TIM BARREL ALDO-KETO REDUCTASE TERNARY COMPLEX ACETYLATION NADP OXIDOREDUCTASE
Ref.: STRUCTURE OF ALDEHYDE REDUCTASE IN TERNARY COMPLEX WITH COENZYME AND THE POTENT 20ALPHA-HYDROXYSTEROID DEHYDROGENASE INHIBITOR 3,5-DICHLOROSALICYLIC ACID: IMPLICATIONS FOR INHIBITOR BINDING AND SELECTIVITY ARCH.BIOCHEM.BIOPHYS. V. 479 82 2
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
3 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
4 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
3 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
50% Homology Family (244)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1XF0 - ASD C19 H26 O2 C[C@]12CCC....
2 4XVE ic50 = 2.9 uM WDS C24 H28 N4 O2 S CCCCCN1C(=....
3 1S1R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4FAM ic50 = 0.013 uM 0SZ C16 H15 N O4 S c1ccc2c(c1....
5 4YVV ic50 = 3.72 uM GBM C23 H28 Cl N3 O5 S COc1ccc(cc....
6 4WDU ic50 = 2.6 uM WDU C11 H8 Cl2 N4 O3 c1cc(ccc1C....
7 4DBS ic50 = 0.08 uM 0HV C17 H12 N2 O4 c1ccc2c(c1....
8 4WDX - WDX C17 H22 N2 O2 Cc1ccc2c(c....
9 4DBW ic50 = 0.1 uM 511 C18 H14 Cl N O4 COc1ccc2c(....
10 4WDT ic50 = 0.29 uM WDT C12 H9 N O5 S c1ccc(cc1)....
11 1RY8 - RUT C27 H30 O16 C[C@H]1[C@....
12 2FGB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
13 4FAL ic50 = 0.05 uM 0T0 C17 H18 N2 O3 S CNC(=O)c1c....
14 4ZFC ic50 = 19.62 uM GCZ C15 H21 N3 O3 S Cc1ccc(cc1....
15 4H7C ic50 = 0.088 uM 10H C16 H20 N2 O3 S C[C@@H]1CC....
16 4FA3 ic50 = 0.032 uM 0SL C16 H17 N O4 S c1ccc2cc(c....
17 1RY0 - PG2 C20 H32 O5 CCCCC[C@@H....
18 2F38 ic50 = 6 uM 15M C25 H37 N O4 CCNC(=O)CC....
19 4YVX ic50 = 0.85 uM GMR C24 H34 N4 O5 S CCC1=C(CN(....
20 7C7H ic50 = 34 nM FJU C18 H16 N2 O3 [H]/N=C1/C....
21 4HMN ic50 = 0.11 uM 16J C15 H20 Cl N3 O2 c1cc(ccc1N....
22 4WDW - WDW C15 H16 N2 O Cc1ccc2c(c....
23 1ZQ5 Ki = 6.9 nM E04 C25 H33 N O3 CC1(CC[C@@....
24 1S2C Ki ~ 0.14 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
25 6F2U ic50 = 0.44 uM CJ2 C18 H15 F3 N4 O3 COc1ccc(cc....
26 6F78 ic50 = 0.26 uM CVN C15 H8 F6 N2 O2 c1cc(c2c(c....
27 7C7G ic50 = 27 nM FJR C17 H14 N2 O3 [H]/N=C1/C....
28 6GXK - FFW C20 H16 Cl N3 O4 Cc1c(c2cc(....
29 1S1P - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
30 7C7F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
31 1K8C - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
32 1Z9A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1SM9 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 1R38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
35 1MI3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1YE6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
37 1YE4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 6F81 - CIT C6 H8 O7 C(C(=O)O)C....
39 1AZ1 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
40 2PDK Kd = 270 nM SBI C11 H9 F N2 O3 c1cc2c(cc1....
41 3S3G ic50 = 2.39 uM TLT C15 H15 N O3 Cc1ccc(cc1....
42 4XZI Kd = 8894.2 nM F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
43 6F8O - CIT C6 H8 O7 C(C(=O)O)C....
44 2PDJ Kd = 86.2 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
45 2ACQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
46 2PDN Kd = 3.8 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
47 2PDF Kd = 217 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
48 2PD5 Kd = 37 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
49 2IQD Ki = 25.5 uM LPA C8 H14 O2 S2 C1CSS[C@@H....
50 3LEN Kd = 2.56 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
51 2FZ9 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
52 2IPW Ki = 1 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
53 2IKH ic50 = 4.1 uM LIT C8 H5 N3 O6 S c1cc(oc1c2....
54 6F7R - CIT C6 H8 O7 C(C(=O)O)C....
55 1X98 ic50 = 11 uM FIS C12 H10 F N3 O4 c1cc2c(cc1....
56 2PDP Kd = 2.8 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
57 2PDC Kd = 256.4 nM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
58 2IKJ Kd = 0.04 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
59 3ONB - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
60 4XZH Kd = 91.1 nM 48I C13 H10 Cl N3 O6 c1cc(c(cc1....
61 2PDL Kd = 588 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
62 3M64 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
63 3ONC - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
64 3P2V Kd = 1.29 uM DOY C17 H15 N O3 S c1ccc(cc1)....
65 3BCJ - FIS C12 H10 F N3 O4 c1cc2c(cc1....
66 2PEV Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
67 1EL3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
68 2IKG ic50 = 0.53 uM BTO C12 H11 N3 O5 c1cc(cc(c1....
69 4LAU ic50 = 0.71 uM W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
70 2ACS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
71 1X97 ic50 = 0.57 uM FIR C12 H10 F N3 O4 c1cc2c(cc1....
72 4LAZ ic50 = 1.9 uM 1WW C16 H13 Cl I N O4 c1cc(ccc1C....
73 3Q67 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
74 5OUJ ic50 = 0.35 uM AW8 C20 H15 Cl F N3 O3 CC1=Nc2c(c....
75 2J8T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
76 3G5E ic50 = 7 nM Q74 C17 H10 F3 N3 O2 S c1cc2c(cn(....
77 1ADS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
78 2PDQ Kd = 2 uM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
79 1US0 ic50 = 30 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
80 3LEP Kd = 0.11 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
81 1PWM - FID C12 H10 F N3 O4 c1cc2c(cc1....
82 1X96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
83 3GHS - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
84 2PDW Kd = 37 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
85 5HA7 Kd = 0.21 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
86 2PDM Kd = 0.4 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
87 4QXI ic50 = 1.3 uM I98 C16 H14 Cl F N2 O4 c1cc(c(cc1....
88 2PDI Kd = 53.2 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
89 2ACU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
90 4QX4 ic50 = 0.097 uM 3E2 C11 H8 N4 O2 S c1ccc2c(c1....
91 3GHT - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
92 2I16 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
93 4IGS ic50 = 0.3 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
94 2FZB - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
95 3LBO Kd = 21.9 nM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
96 3DN5 ic50 = 0.17 uM 53N C13 H11 N O4 S c1cc(cc(c1....
97 4LB4 ic50 = 0.3 uM 1WX C16 H9 Br Cl F4 N O4 c1cc(c(cc1....
98 3LD5 Kd = 1.19 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
99 2F2K - TGG C14 H21 N3 O10 S C(CC(=O)N[....
100 2DUZ - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
101 4JIR ic50 = 0.021 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
102 3LZ3 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
103 2HVO - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
104 2AGT ic50 = 9 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
105 2PDG Kd = 35.5 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
106 2I17 - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
107 2PDX Kd = 2.38 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
108 3Q65 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
109 1T41 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
110 2PDB Kd = 97 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
111 6F82 - CIT C6 H8 O7 C(C(=O)O)C....
112 2FZD - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
113 1Z3N ic50 = 5 nM 3NA C18 H11 F3 N2 O2 S c1ccc2c(c1....
114 3T42 Ki = 107 nM 3T4 C17 H12 Cl N3 O6 c1cc(c(cc1....
115 2ACR - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
116 2DUX - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
117 2PF8 Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
118 2PDY Kd = 158 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
119 3M4H Kd = 1.01 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
120 3LQG Kd = 0.301 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
121 2FZ8 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
122 2NVC ic50 = 0.14 uM ITA C16 H11 N O9 S c1ccc2c(c1....
123 5OUK ic50 = 0.26 uM AVT C21 H16 F N3 O4 CC1=Nc2c(c....
124 3GHR - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
125 2PFH Kd = 6.5 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
126 4LBS ic50 = 1.19 uM 4O8 C16 H11 Br Cl F2 N O4 c1cc(c(cc1....
127 3LZ5 Kd = 0.827 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
128 3MB9 Kd = 0.106 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
129 3V36 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
130 1Z89 Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
131 3LQL Kd = 1.64 uM LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
132 1PWL - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
133 3U2C ic50 = 0.4 uM SUZ C20 H17 F O3 S CC1=C(c2cc....
134 1T40 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
135 5OU0 ic50 = 0.21 uM AV5 C20 H14 Cl N3 O3 CC1=Nc2c(c....
136 3MC5 Kd = 1.51 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
137 2PDH Kd = 227 nM 47D C14 H10 Cl N3 O4 S c1cc2c(cc1....
138 2IKI Kd = 0.032 uM 388 C16 H12 Br Cl F N O4 c1cc(c(cc1....
139 2PDU Kd = 2.5 uM 393 C16 H13 Cl N2 O6 c1cc(cc(c1....
140 1Z8A Ka = 1100000 M^-1 62P C13 H9 Cl N2 O4 S Cc1c2cc(cc....
141 3GHU - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
142 2IS7 Ki = 4.4 uM 2CL C8 H6 Cl2 O2 c1cc(c(c(c....
143 1MAR ic50 = 3 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
144 2ISF Ki = 360 uM PAC C8 H8 O2 c1ccc(cc1)....
145 3M0I Kd = 1.85 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
146 2IQ0 Ki = 68.6 uM 6NA C6 H12 O2 CCCCCC(=O)....
147 2DV0 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
148 4LB3 ic50 = 0.19 uM M15 C16 H12 Cl F I N O4 c1cc(c(cc1....
149 2NVD ic50 = 0.55 uM ITB C14 H9 N O7 S c1ccc2c(c1....
150 1IEI ic50 = 44 nM ZES C17 H11 Br Cl F N2 O4 c1cc2c(cc1....
151 2PD9 Kd = 8.3 nM FID C12 H10 F N3 O4 c1cc2c(cc1....
152 2INZ Ki = 3.5 uM OHP C8 H8 O3 c1ccc(c(c1....
153 4LBR ic50 = 1.36 uM 4O9 C16 H11 Cl F2 I N O4 c1cc(c(cc1....
154 2QXW - LDT C16 H12 Br F2 N O3 S c1cc(c(cc1....
155 1ABN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
156 2HVN - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
157 2HV5 - ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
158 2INE Ki = 96 uM PAC C8 H8 O2 c1ccc(cc1)....
159 6F84 - CIT C6 H8 O7 C(C(=O)O)C....
160 3V35 Ki = 13.55 uM NTI C12 H9 N3 O5 S CC(=O)Oc1c....
161 3UZZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
162 3DOP - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
163 3CMF - PDN C21 H26 O5 C[C@]12CC(....
164 3CAQ Kd = 528 nM NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
165 3BV7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
166 3UZW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
167 3BUV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
168 3G1R Ki = 2.1 uM FIT C23 H36 N2 O2 C[C@]12CC[....
169 3CAS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
170 3COT - STR C21 H30 O2 CC(=O)[C@H....
171 3UZY Ki = 47.1 uM BDT C19 H30 O2 C[C@]12CCC....
172 3BUR Ki = 14.45 uM TES C19 H28 O2 C[C@]12CC[....
173 3UZX - AOX C19 H30 O2 C[C@]12CC[....
174 3CAV - CI2 C21 H32 O2 CC(=O)[C@H....
175 5UXF Kd = 87 nM 2BA C20 H24 N10 O12 P2 c1nc(c2c(n....
176 6M7K - A A G n/a n/a
177 2HEJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
178 2IPF - FFA C19 H28 O2 C[C@]12CC[....
179 3CV6 ic50 = 50 uM HXS C18 H22 O2 CC[C@@H](c....
180 2IPG - FFA C19 H28 O2 C[C@]12CC[....
181 2P5N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
182 3WG6 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
183 5Z6T - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
184 3H7U Kd = 163 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
185 5AZ1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
186 1XJB Kd = 0.88 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
187 2HDJ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
188 4L1W - STR C21 H30 O2 CC(=O)[C@H....
189 4L1X - STR C21 H30 O2 CC(=O)[C@H....
190 1J96 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
191 4XO7 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
192 3NTY Ki = 0.86 nM 5P3 C13 H9 Cl O3 c1ccc(cc1)....
193 4XO6 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
194 1MRQ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
195 3C3U Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
196 2IPJ - FFA C19 H28 O2 C[C@]12CC[....
197 4ICC ic50 = 1 uM 64I C12 H2 F8 O2 c1(c(c(c(c....
198 4GAB ic50 = 33 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
199 5M2F ic50 = 6.1 uM UV8 C24 H27 Br O2 CC(=Cc1ccc....
200 5LIX - MK4 C16 H11 Br3 Cl N O4 c1cc(c(cc1....
201 5LIY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
202 4JIH ic50 = 0.33 uM EPR C15 H13 N O3 S2 C/C(=Cc1cc....
203 4XZN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
204 5LIU - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
205 4GQG - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
206 4I5X ic50 = 0.76 uM FLF C14 H10 F3 N O2 c1ccc(c(c1....
207 1ZUA ic50 = 10 nM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
208 4XZM - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
209 5LIW - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
210 4JII ic50 = 0.62 uM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
211 4WEV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
212 4XZL - F49 C14 H10 Br4 N2 O5 COc1c(c(c(....
213 5LIK - W8X C16 H13 Br Cl N O4 c1cc(ccc1C....
214 3QKZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
215 3O3R - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
216 1Q5M - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
217 1Q13 - TES C19 H28 O2 C[C@]12CC[....
218 1AH3 - TOL C16 H14 F3 N O3 S CN(CC(=O)O....
219 1AH4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
220 1EKO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
221 1AH0 - SBI C11 H9 F N2 O3 c1cc2c(cc1....
222 2BGS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
223 2VDG - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
224 1ZGD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
225 5JH2 - A2P C10 H15 N5 O10 P2 c1nc(c2c(n....
226 4IJR - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
227 4H8N - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
228 3H7R Kd = 584 nM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
229 1VBJ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
230 5ZCM - NDP DTT n/a n/a
231 1VP5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
232 3WCZ - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
233 1A80 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
234 1M9H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
235 1HQT - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
236 3H4G ic50 = 2.5 uM FID C12 H10 F N3 O4 c1cc2c(cc1....
237 3CV7 Ki = 5.9 nM C2U C7 H4 Cl2 O3 c1c(cc(c(c....
238 1CWN - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
239 1AE4 Ki = 3 uM TOL C16 H14 F3 N O3 S CN(CC(=O)O....
240 4OTK - MLI C3 H2 O4 C(C(=O)[O-....
241 1C9W - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
242 1FRB Kd = 30 nM ZST C19 H12 F3 N3 O3 S c1ccc2c(c1....
243 1AFS - TES C19 H28 O2 C[C@]12CC[....
244 3KRB - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2U; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 C2U 1 1
2 5P3 0.446809 0.892857
3 T6C 0.424242 0.68
Ligand no: 2; Ligand: NAP; Similar ligands found: 140
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 NAD IBO 0.716667 0.972222
8 NAD TDB 0.716667 0.972222
9 A3D 0.712 0.972603
10 NBP 0.707692 0.935065
11 NHD 0.68254 0.958904
12 NJP 0.661417 0.972973
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 AMP NAD 0.606061 0.958904
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 NAJ 0.567164 0.986111
23 A2R 0.563025 0.932432
24 NDC 0.561644 0.922078
25 NA7 0.552846 0.907895
26 ODP 0.551471 0.935065
27 A2P 0.539823 0.930556
28 8ID 0.537313 0.910256
29 NAD BBN 0.525974 0.865854
30 NPW 0.525547 0.8875
31 NZQ 0.521739 0.910256
32 CNA 0.521739 0.959459
33 NAD CJ3 0.519231 0.835294
34 NDP 0.514493 0.922078
35 PO4 PO4 A A A A PO4 0.503937 0.930556
36 1DG 0.503401 0.922078
37 DG1 0.503401 0.922078
38 TXP 0.5 0.922078
39 NMN AMP PO4 0.492958 0.921053
40 XNP 0.492958 0.875
41 25L 0.492308 0.958904
42 25A 0.492063 0.972222
43 NAD NDT 0.490909 0.747368
44 NMN 0.486726 0.888889
45 NGD 0.485714 0.935065
46 9JJ 0.481707 0.8875
47 2AM 0.477876 0.891892
48 NDP DTT 0.461538 0.843373
49 ADP 0.458333 0.945205
50 ADP MG 0.454545 0.944444
51 ADP BEF 0.454545 0.944444
52 A7R 0.452555 0.846154
53 PAP 0.451613 0.931507
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 7L1 0.441558 0.777778
57 ADP PO3 0.44 0.944444
58 AGS 0.44 0.896104
59 ATP MG 0.44 0.944444
60 M33 0.439024 0.906667
61 AR6 AR6 0.438849 0.945205
62 BA3 0.438017 0.945205
63 VO4 ADP 0.4375 0.945946
64 BEF ADP 0.436508 0.918919
65 OAD 0.43609 0.92
66 ADP BMA 0.43609 0.92
67 DQV 0.435714 0.958904
68 HEJ 0.435484 0.945205
69 ATP 0.435484 0.945205
70 OOB 0.435115 0.958904
71 AP5 0.434426 0.945205
72 B4P 0.434426 0.945205
73 GAP 0.433071 0.92
74 0WD 0.432432 0.922078
75 5FA 0.432 0.945205
76 2A5 0.432 0.87013
77 AQP 0.432 0.945205
78 AT4 0.430894 0.907895
79 HQG 0.430769 0.932432
80 00A 0.428571 0.909091
81 8LQ 0.427481 0.907895
82 DAL AMP 0.427481 0.932432
83 CA0 0.427419 0.92
84 ANP MG 0.426357 0.932432
85 ALF ADP 0.426357 0.871795
86 9X8 0.425373 0.871795
87 KG4 0.424 0.92
88 ACP 0.424 0.92
89 NAJ PZO 0.423841 0.897436
90 9SN 0.423358 0.897436
91 WAQ 0.422222 0.884615
92 ACQ 0.421875 0.92
93 V3L 0.421875 0.945205
94 ADQ 0.421053 0.92
95 AR6 0.420635 0.918919
96 APR 0.420635 0.918919
97 ATP A 0.42029 0.958333
98 ATP A A A 0.42029 0.958333
99 CO7 0.419753 0.786517
100 3OD 0.419118 0.92
101 1ZZ 0.419118 0.841463
102 DLL 0.41791 0.958904
103 AD9 0.417323 0.92
104 OVE 0.416667 0.857143
105 NAX 0.416667 0.875
106 QA7 0.416667 0.896104
107 MYR AMP 0.416058 0.841463
108 AV2 0.415385 0.868421
109 A3P 0.414634 0.944444
110 NNR 0.414414 0.72973
111 ALF ADP 3PG 0.413793 0.8625
112 OMR 0.413793 0.831325
113 6YZ 0.412214 0.92
114 ANP 0.410853 0.92
115 A1R 0.410448 0.860759
116 45A 0.409836 0.893333
117 ABM 0.409836 0.893333
118 AMP 0.408333 0.944444
119 A 0.408333 0.944444
120 SON 0.408 0.933333
121 PPS 0.407692 0.829268
122 8LE 0.407692 0.896104
123 5AL 0.407692 0.932432
124 NAI 0.406897 0.909091
125 7D3 0.406504 0.857143
126 AMP MG 0.404959 0.930556
127 ADX 0.404762 0.829268
128 ATF 0.40458 0.907895
129 3UK 0.404412 0.945946
130 AMP DBH 0.404255 0.894737
131 139 0.402685 0.875
132 50T 0.401575 0.906667
133 8LH 0.401515 0.907895
134 SRP 0.401515 0.907895
135 B5V 0.40146 0.933333
136 3AM 0.4 0.90411
137 B5M 0.4 0.921053
138 A3R 0.4 0.860759
139 KMQ 0.4 0.883117
140 FA5 0.4 0.933333
Similar Ligands (3D)
Ligand no: 1; Ligand: C2U; Similar ligands found: 1131
No: Ligand Similarity coefficient
1 DIU 0.9941
2 HJP 0.9920
3 UNC 0.9861
4 IJZ 0.9856
5 FOT 0.9855
6 G3F 0.9767
7 HHA 0.9719
8 9MG 0.9716
9 GTQ 0.9705
10 BDP 0.9696
11 54G 0.9693
12 6CS 0.9687
13 BGC 0.9683
14 AW5 0.9682
15 5M0 0.9658
16 GLC 0.9656
17 5MK 0.9650
18 ORO 0.9649
19 SX1 0.9646
20 M1H 0.9641
21 3M0 0.9635
22 5RG 0.9628
23 8S0 0.9626
24 DBH 0.9618
25 GCS 0.9618
26 3HA 0.9617
27 B60 0.9615
28 DOR 0.9611
29 DBJ 0.9607
30 EVA 0.9607
31 34D 0.9605
32 15L 0.9599
33 3F0 0.9597
34 JBK 0.9595
35 FE DB1 0.9583
36 OXC 0.9577
37 GCU 0.9565
38 MAQ 0.9564
39 M0Q 0.9558
40 D07 0.9550
41 UAN 0.9545
42 M5K 0.9532
43 3MG 0.9525
44 9TZ 0.9521
45 PE0 0.9520
46 Q24 0.9519
47 7VS 0.9514
48 AJ2 0.9511
49 HLZ 0.9510
50 KBG 0.9509
51 Q6T 0.9509
52 MEW 0.9507
53 AZ8 0.9505
54 7NI 0.9504
55 LGC 0.9495
56 3DO 0.9494
57 4HC 0.9493
58 DRL 0.9493
59 AQO 0.9490
60 AKH 0.9490
61 NDM 0.9488
62 D1X 0.9488
63 GCB 0.9487
64 BMA 0.9486
65 KT7 0.9485
66 9DG 0.9484
67 SYA 0.9482
68 QSH 0.9482
69 MO8 0.9480
70 BCP 0.9480
71 3IT 0.9480
72 DHK 0.9477
73 GUN 0.9467
74 CFP 0.9462
75 1XN 0.9461
76 2AK 0.9457
77 HH8 0.9456
78 3R6 0.9453
79 GAL 0.9453
80 3Z7 0.9450
81 NTZ 0.9448
82 MUA 0.9445
83 KIB 0.9441
84 FGZ 0.9440
85 5IQ 0.9438
86 AZA 0.9437
87 3MB 0.9433
88 5SG 0.9429
89 42C 0.9429
90 M6N 0.9428
91 GDE 0.9428
92 MT0 0.9427
93 OVM 0.9426
94 7B4 0.9425
95 G5V 0.9424
96 4XH 0.9424
97 QPR 0.9424
98 495 0.9424
99 GYE 0.9424
100 HXX 0.9424
101 IFM 0.9421
102 GTR 0.9418
103 6AP 0.9417
104 290 0.9415
105 HH5 0.9414
106 URC 0.9413
107 ES1 0.9411
108 A2F 0.9411
109 KIA 0.9411
110 5Q0 0.9409
111 1SQ 0.9408
112 IGA 0.9408
113 4CS 0.9408
114 XAZ 0.9407
115 VNL 0.9407
116 II6 0.9406
117 N5J 0.9406
118 24W 0.9406
119 DX4 0.9405
120 3BZ 0.9404
121 DNC 0.9404
122 HQY 0.9403
123 JPZ 0.9403
124 4YS 0.9403
125 2A7 0.9402
126 XAN 0.9401
127 ADZ 0.9400
128 SJ5 0.9399
129 YH7 0.9399
130 ZWZ 0.9396
131 1LQ 0.9394
132 HZQ 0.9393
133 WCE 0.9393
134 OW4 0.9392
135 32X 0.9385
136 GCW 0.9384
137 1NP 0.9384
138 1X7 0.9382
139 V55 0.9381
140 DPZ 0.9379
141 A13 0.9379
142 1P7 0.9378
143 3HB 0.9378
144 MBG 0.9375
145 DHQ 0.9375
146 3NT 0.9374
147 8GC 0.9374
148 6LW 0.9373
149 1XM 0.9371
150 23A 0.9370
151 4MU 0.9370
152 EUG 0.9369
153 4M4 0.9369
154 GTZ 0.9368
155 BOA 0.9368
156 4HM 0.9367
157 AZG 0.9367
158 JBQ 0.9365
159 0P6 0.9364
160 SHG 0.9361
161 25W 0.9361
162 BE2 0.9360
163 7VJ 0.9357
164 HNQ 0.9356
165 SAL 0.9355
166 2ZQ 0.9353
167 141 0.9353
168 NMJ 0.9351
169 329 0.9349
170 MAN 0.9349
171 5WY 0.9347
172 7WR 0.9345
173 S76 0.9345
174 TEP 0.9343
175 BRT 0.9343
176 CFF 0.9342
177 AJV 0.9342
178 2MN 0.9339
179 5B1 0.9339
180 12B 0.9339
181 KFH 0.9339
182 5WX 0.9339
183 7ZE 0.9338
184 F0J 0.9335
185 OVV 0.9334
186 0CU 0.9334
187 DFB 0.9334
188 8XQ 0.9333
189 K5W 0.9330
190 7HQ 0.9329
191 GAB 0.9328
192 3Z8 0.9327
193 ES6 0.9327
194 4SV 0.9325
195 6VD 0.9323
196 AHR 0.9322
197 Q88 0.9321
198 3U4 0.9321
199 3WA 0.9321
200 CWS 0.9316
201 JKZ 0.9316
202 8CM 0.9315
203 UEG 0.9314
204 ASO 0.9314
205 3AB 0.9311
206 IPZ 0.9311
207 53C 0.9309
208 I3A 0.9307
209 E7Z 0.9306
210 5HN 0.9306
211 FBG 0.9303
212 KJY 0.9303
213 4AA 0.9300
214 2D0 0.9298
215 PHH 0.9298
216 ES0 0.9298
217 3FH 0.9296
218 A7W 0.9295
219 EYK 0.9295
220 6MP 0.9295
221 B55 0.9295
222 2H5 0.9293
223 FBU 0.9292
224 PXL 0.9290
225 6OT 0.9290
226 DBX 0.9287
227 GOX 0.9285
228 JBE 0.9285
229 RM1 0.9282
230 VK3 0.9281
231 ZZ3 0.9279
232 CN0 0.9279
233 4ZC 0.9279
234 LZM 0.9278
235 75K 0.9275
236 OXZ 0.9275
237 BTY 0.9274
238 5JQ 0.9273
239 CWM 0.9272
240 PFB 0.9271
241 VOH 0.9270
242 ADK 0.9269
243 3MA 0.9269
244 KUF 0.9268
245 APZ 0.9268
246 G6D 0.9267
247 NQ 0.9266
248 10L 0.9266
249 XQG 0.9266
250 JXN 0.9265
251 KBB 0.9265
252 XYP 0.9265
253 TWO 0.9265
254 EA1 0.9263
255 12M 0.9259
256 F12 0.9258
257 HQD 0.9256
258 G2F 0.9255
259 MT5 0.9254
260 OVP 0.9254
261 QX2 0.9254
262 BNT 0.9254
263 CBF 0.9252
264 QWW 0.9247
265 PM6 0.9247
266 MJ2 0.9247
267 44V 0.9246
268 TOF 0.9246
269 5RN 0.9246
270 B62 0.9246
271 BP1 0.9244
272 DIN 0.9244
273 9DA 0.9241
274 HPA 0.9241
275 8TX 0.9241
276 SVN 0.9240
277 3OC 0.9239
278 4ME 0.9239
279 2FG 0.9237
280 GLT 0.9235
281 BTE 0.9235
282 SOR 0.9234
283 92K 0.9232
284 NOJ 0.9232
285 4Z4 0.9231
286 RXA 0.9231
287 ES4 0.9230
288 BSP 0.9229
289 42A 0.9228
290 AZF 0.9226
291 AZ9 0.9225
292 4NC 0.9225
293 0GZ 0.9224
294 DNF 0.9224
295 7HP 0.9222
296 ALL 0.9221
297 9HX 0.9220
298 0FO 0.9220
299 7WA 0.9219
300 GT0 0.9216
301 6F0 0.9215
302 9PY 0.9214
303 44W 0.9213
304 FHN 0.9213
305 SKM 0.9213
306 PA1 0.9213
307 QSB 0.9213
308 LCN 0.9212
309 0W8 0.9212
310 39A 0.9211
311 0N7 0.9210
312 6M1 0.9209
313 1GN 0.9208
314 WOO 0.9208
315 ZZ8 0.9208
316 GLA 0.9207
317 FRU 0.9207
318 GIO 0.9207
319 1DW 0.9205
320 6ME 0.9204
321 JKE 0.9204
322 680 0.9204
323 FLV 0.9203
324 DMJ 0.9202
325 NFQ 0.9201
326 FH2 0.9201
327 YSO 0.9201
328 ADE 0.9201
329 JUG 0.9200
330 P3K 0.9200
331 9KH 0.9200
332 LFR 0.9199
333 TBP 0.9199
334 IFL 0.9198
335 SRO 0.9198
336 P9P 0.9198
337 M5N 0.9197
338 7MH 0.9197
339 XXR 0.9197
340 LT2 0.9195
341 DQU 0.9195
342 NTM 0.9195
343 35C 0.9192
344 GRE 0.9192
345 5OB 0.9192
346 5JL 0.9191
347 YIO 0.9189
348 INO 0.9187
349 BK9 0.9187
350 FDB 0.9187
351 NNO 0.9186
352 OTW 0.9186
353 7WV 0.9186
354 226 0.9185
355 ZVO 0.9184
356 LKA 0.9184
357 F5B 0.9183
358 MWP 0.9183
359 2AL 0.9182
360 MIG 0.9182
361 HLD 0.9182
362 MYJ 0.9180
363 G1O 0.9179
364 12Q 0.9178
365 XHP 0.9176
366 ASC 0.9173
367 AH8 0.9173
368 MRW 0.9173
369 INS 0.9173
370 F81 0.9170
371 HQT 0.9169
372 X8D 0.9169
373 AS3 0.9169
374 4XV 0.9166
375 M1A 0.9165
376 1U1 0.9164
377 5RO 0.9164
378 OW7 0.9162
379 ICO 0.9162
380 PDC 0.9162
381 IHB 0.9160
382 6M9 0.9160
383 FDK 0.9159
384 XX2 0.9158
385 CHB 0.9158
386 8IG 0.9157
387 M2K 0.9156
388 0RW 0.9156
389 1WD 0.9156
390 VNJ 0.9155
391 PYQ 0.9154
392 4XS 0.9154
393 ADA 0.9152
394 9EW 0.9151
395 INE 0.9150
396 EV0 0.9149
397 23J 0.9148
398 X05 0.9147
399 ISE 0.9147
400 SWA 0.9146
401 Q7A 0.9146
402 67N 0.9145
403 82I 0.9145
404 X6X 0.9144
405 9TW 0.9144
406 XQ0 0.9143
407 2ZV 0.9143
408 SKA 0.9143
409 CTL 0.9142
410 F05 0.9142
411 PQK 0.9142
412 149 0.9138
413 BEA 0.9138
414 FUL 0.9137
415 UFV 0.9137
416 K17 0.9137
417 EXO 0.9136
418 DHB 0.9135
419 7W1 0.9133
420 4A3 0.9133
421 1P3 0.9131
422 293 0.9130
423 SVD 0.9129
424 SXS 0.9129
425 JLZ 0.9129
426 I6G 0.9128
427 KKN 0.9127
428 DMD 0.9125
429 5QX 0.9125
430 AIN 0.9123
431 TFU 0.9122
432 BZ3 0.9121
433 3ID 0.9121
434 3HM 0.9119
435 J9T 0.9119
436 HTP 0.9119
437 OTD 0.9118
438 NOY 0.9118
439 3DM 0.9116
440 4AV 0.9115
441 NID 0.9115
442 CKU 0.9114
443 6GU 0.9114
444 GTL 0.9113
445 JB5 0.9113
446 GM7 0.9113
447 GJS 0.9113
448 93K 0.9113
449 N8Y 0.9113
450 M1E 0.9112
451 COU 0.9111
452 1AL 0.9111
453 ES5 0.9111
454 GIM 0.9110
455 LYL 0.9110
456 FHB 0.9110
457 MVN 0.9109
458 2AQ 0.9108
459 PXM 0.9106
460 LXC 0.9106
461 TTL 0.9106
462 IP0 0.9106
463 2HO 0.9105
464 6M4 0.9103
465 FUC 0.9103
466 EQT 0.9102
467 H42 0.9101
468 LSA 0.9101
469 JBH 0.9100
470 OCH 0.9100
471 JIF 0.9100
472 DIE 0.9098
473 2EC 0.9095
474 86J 0.9095
475 NDH 0.9092
476 L3Q 0.9091
477 51R 0.9090
478 MFB 0.9088
479 ISN 0.9088
480 6BL 0.9088
481 TAG 0.9086
482 F31 0.9085
483 JTH 0.9085
484 PQ0 0.9084
485 4JT 0.9084
486 4FS 0.9082
487 TBS 0.9080
488 XYL 0.9078
489 RB5 0.9078
490 HLR 0.9078
491 03V 0.9077
492 2HQ 0.9076
493 GIV 0.9075
494 X09 0.9075
495 0F9 0.9074
496 JXW 0.9073
497 Z5P 0.9070
498 3SK 0.9069
499 GV9 0.9067
500 209 0.9067
501 37T 0.9065
502 MNM 0.9063
503 GLF 0.9063
504 PRZ 0.9062
505 H33 0.9062
506 KYD 0.9062
507 GZL 0.9061
508 2DR 0.9061
509 KP6 0.9059
510 AEZ 0.9058
511 ES7 0.9056
512 5CU 0.9056
513 8WO 0.9054
514 FA3 0.9053
515 NGO 0.9053
516 5XC 0.9051
517 TTY 0.9050
518 3XX 0.9048
519 K6X 0.9048
520 3PF 0.9048
521 KOJ 0.9047
522 SF9 0.9047
523 FYU 0.9047
524 DOB 0.9046
525 EJZ 0.9046
526 G3E 0.9046
527 PRF 0.9042
528 CIT 0.9041
529 B53 0.9040
530 HA7 0.9040
531 2LY 0.9040
532 94B 0.9039
533 OA3 0.9038
534 5WV 0.9038
535 5NU 0.9038
536 NCD 0.9038
537 GXY 0.9037
538 FA0 0.9035
539 QWN 0.9035
540 GAF 0.9035
541 39O 0.9035
542 BZX 0.9034
543 948 0.9031
544 CLZ 0.9029
545 2CK 0.9029
546 QUZ 0.9028
547 B57 0.9028
548 KJU 0.9027
549 HMH 0.9026
550 QAT 0.9022
551 K3Q 0.9021
552 MFU 0.9021
553 PHT 0.9021
554 9KT 0.9021
555 IV2 0.9020
556 AMG 0.9019
557 TSS 0.9018
558 7W4 0.9017
559 BHA 0.9017
560 NPY 0.9017
561 FEH 0.9016
562 HMU 0.9016
563 5MB 0.9015
564 N2I 0.9014
565 8ZE 0.9013
566 RIB 0.9013
567 GOG 0.9013
568 P84 0.9010
569 ZZT 0.9010
570 J9W 0.9009
571 MZB 0.9009
572 6AI 0.9008
573 1KP 0.9007
574 7B3 0.9007
575 4VS 0.9006
576 YQA 0.9005
577 SHA 0.9003
578 14O 0.9003
579 5AN 0.9003
580 X0W 0.9001
581 QAS 0.9001
582 0LH 0.9001
583 5GU 0.9000
584 B2J 0.8999
585 5MI 0.8998
586 4M0 0.8998
587 SOE 0.8998
588 XCZ 0.8997
589 ES9 0.8996
590 F3B 0.8996
591 GZ8 0.8994
592 O2A 0.8994
593 M0W 0.8994
594 C2Y 0.8993
595 L7T 0.8993
596 F60 0.8993
597 KGK 0.8991
598 4XR 0.8991
599 JFD 0.8990
600 RPQ 0.8990
601 RAM 0.8990
602 M1Q 0.8988
603 JAE 0.8987
604 CTS 0.8987
605 069 0.8986
606 GIF 0.8986
607 AX2 0.8986
608 VXX 0.8986
609 BR8 0.8985
610 FK1 0.8982
611 RNS 0.8982
612 4KL 0.8981
613 11S 0.8980
614 2K4 0.8980
615 O72 0.8980
616 4FH 0.8978
617 8GK 0.8978
618 BEZ 0.8976
619 BEN 0.8976
620 DQA 0.8976
621 0W1 0.8975
622 GCV 0.8974
623 5WU 0.8974
624 G4D 0.8973
625 KLW 0.8973
626 PX7 0.8973
627 QXW 0.8973
628 MVL 0.8973
629 JZ3 0.8973
630 H4N 0.8972
631 5H1 0.8972
632 FCB 0.8971
633 NIO 0.8971
634 RM4 0.8969
635 FBW 0.8969
636 1WG 0.8968
637 2FQ 0.8968
638 UQ 0.8966
639 PD2 0.8966
640 45C 0.8966
641 PZI 0.8966
642 8G0 0.8965
643 TRA 0.8965
644 LRH 0.8965
645 92P 0.8964
646 LDR 0.8963
647 8WT 0.8962
648 G12 0.8961
649 AY4 0.8960
650 DQN 0.8960
651 6UA 0.8960
652 LNR 0.8959
653 2CQ 0.8959
654 AFR 0.8959
655 HFB 0.8959
656 ONR 0.8958
657 TCZ 0.8958
658 NBZ 0.8958
659 HX3 0.8956
660 150 0.8956
661 5CL 0.8953
662 BAM 0.8952
663 KJH 0.8951
664 FBV 0.8951
665 C2A 0.8951
666 JXZ 0.8950
667 FBT 0.8950
668 YCP 0.8950
669 NK 0.8949
670 LI6 0.8949
671 UFO 0.8949
672 NCA 0.8949
673 13X 0.8949
674 R8A 0.8947
675 JYB 0.8947
676 6PC 0.8947
677 QSC 0.8944
678 2FY 0.8944
679 9AP 0.8943
680 FB1 0.8943
681 AUD 0.8943
682 7MU 0.8942
683 5ZE 0.8941
684 ERH 0.8940
685 SWD 0.8939
686 SRT 0.8936
687 VGD 0.8936
688 286 0.8935
689 PZA 0.8934
690 FUF 0.8933
691 2ZX 0.8933
692 URF 0.8933
693 3AY 0.8933
694 HIS 0.8930
695 PFL 0.8928
696 EMZ 0.8927
697 HPT 0.8927
698 UNU 0.8927
699 24B 0.8926
700 8NY 0.8926
701 AGK 0.8926
702 OMD 0.8926
703 34A 0.8925
704 JR2 0.8925
705 0JD 0.8925
706 1LM 0.8924
707 2MP 0.8924
708 SE2 0.8924
709 PCI 0.8922
710 275 0.8920
711 EOL 0.8918
712 ZXD 0.8918
713 HQ9 0.8918
714 H7Y 0.8918
715 BDF 0.8917
716 AEH 0.8917
717 1P8 0.8917
718 60P 0.8916
719 4ZE 0.8916
720 JA8 0.8914
721 2A9 0.8914
722 MWM 0.8914
723 TH0 0.8914
724 SYV 0.8913
725 5QY 0.8912
726 4A5 0.8911
727 2YU 0.8911
728 K22 0.8910
729 TDR 0.8909
730 MHK 0.8908
731 CKX 0.8908
732 R8V 0.8908
733 BCF 0.8907
734 091 0.8906
735 7D2 0.8904
736 MS9 0.8904
737 XYS 0.8903
738 HT4 0.8903
739 E35 0.8902
740 KDF 0.8902
741 8VE 0.8901
742 2AC 0.8901
743 GBD 0.8901
744 GXL 0.8900
745 A29 0.8900
746 WDL 0.8900
747 1PT 0.8899
748 TM7 0.8899
749 NVU 0.8898
750 XBZ 0.8898
751 XYD 0.8898
752 PBC 0.8897
753 DGJ 0.8896
754 VGL 0.8895
755 A1U 0.8894
756 MR1 0.8894
757 MCT 0.8893
758 WBU 0.8893
759 45L 0.8893
760 43M 0.8892
761 D48 0.8892
762 Q71 0.8892
763 3AL 0.8889
764 3RK 0.8888
765 J5I 0.8888
766 K32 0.8887
767 FP1 0.8886
768 5NE 0.8885
769 V6F 0.8883
770 FLC 0.8882
771 7ME 0.8881
772 EKZ 0.8881
773 7N0 0.8881
774 JFJ 0.8880
775 SS1 0.8880
776 PSV 0.8880
777 IFP 0.8878
778 28N 0.8878
779 TC7 0.8877
780 OXQ 0.8877
781 261 0.8876
782 ICP 0.8876
783 2LP 0.8875
784 PEY 0.8875
785 1U6 0.8875
786 PYD 0.8874
787 L99 0.8874
788 5UC 0.8870
789 TH7 0.8870
790 BPU 0.8869
791 GAG 0.8869
792 DA4 0.8867
793 C9E 0.8866
794 1LN 0.8864
795 BHO 0.8863
796 47J 0.8863
797 MSN 0.8862
798 1MC 0.8862
799 F4Z 0.8862
800 ENL 0.8862
801 ES2 0.8861
802 H6B 0.8859
803 DEN 0.8859
804 3C2 0.8859
805 64K 0.8858
806 4HO 0.8857
807 AX7 0.8856
808 HKD 0.8856
809 JZ1 0.8855
810 57O 0.8855
811 0R0 0.8854
812 NTN 0.8853
813 NSP 0.8852
814 X0V 0.8852
815 HY3 0.8852
816 BBF 0.8851
817 D3M 0.8851
818 QIC 0.8850
819 TAR 0.8849
820 K8X 0.8849
821 QUS 0.8848
822 ESI 0.8847
823 CLW 0.8843
824 XXP 0.8843
825 5MH 0.8842
826 4TU 0.8841
827 MXN 0.8841
828 R9Y 0.8841
829 36R 0.8841
830 PYG 0.8839
831 BNS 0.8839
832 PH2 0.8839
833 IDM 0.8837
834 IPB 0.8835
835 R9S 0.8835
836 TLD 0.8833
837 DUB 0.8833
838 SYR 0.8832
839 8W9 0.8831
840 IBF 0.8830
841 HQJ 0.8829
842 ZZZ 0.8828
843 AJY 0.8827
844 MMA 0.8826
845 GMN 0.8826
846 95Z 0.8825
847 TNF 0.8824
848 M58 0.8824
849 5JC 0.8823
850 6R8 0.8822
851 7MX 0.8821
852 5VM 0.8819
853 2CM 0.8819
854 I1N 0.8819
855 Q77 0.8818
856 ARB 0.8818
857 RHU 0.8817
858 270 0.8816
859 IPT 0.8813
860 4JJ 0.8813
861 JZ9 0.8813
862 B5D 0.8813
863 N8P 0.8812
864 MWJ 0.8812
865 JG8 0.8812
866 ABV 0.8811
867 KTA 0.8810
868 TLA 0.8809
869 JZ2 0.8809
870 IND 0.8809
871 TRC 0.8807
872 8VN 0.8806
873 4CL 0.8806
874 N7P 0.8805
875 JND 0.8805
876 QOS 0.8805
877 ET2 0.8804
878 64C 0.8804
879 LDP 0.8803
880 XM0 0.8800
881 FBB 0.8799
882 3C1 0.8799
883 4JO 0.8798
884 NBG 0.8797
885 67X 0.8796
886 RSO 0.8796
887 6XI 0.8795
888 J9Q 0.8795
889 IF7 0.8795
890 IUR 0.8794
891 BZI 0.8792
892 AC0 0.8792
893 2MI 0.8791
894 GLY PRO 0.8790
895 HIO 0.8789
896 XQK 0.8787
897 3NY 0.8787
898 97T 0.8786
899 RSF 0.8786
900 IBM 0.8785
901 GVH 0.8784
902 FA6 0.8784
903 XUL 0.8783
904 R8S 0.8783
905 CWJ 0.8781
906 JU2 0.8781
907 1DJ 0.8780
908 W81 0.8780
909 06B 0.8780
910 HHR 0.8779
911 LZ1 0.8778
912 0FK 0.8777
913 5AC 0.8777
914 0R1 0.8775
915 BZF 0.8775
916 MZG 0.8775
917 AX3 0.8775
918 0HO 0.8774
919 CFI 0.8774
920 NIZ 0.8774
921 BSX 0.8773
922 3MC 0.8772
923 DFU 0.8771
924 0MK 0.8771
925 6MH 0.8771
926 ZB1 0.8770
927 ARA 0.8768
928 HA5 0.8768
929 ISZ 0.8768
930 TM4 0.8767
931 7CZ 0.8767
932 582 0.8766
933 IDH 0.8766
934 P92 0.8766
935 4SX 0.8766
936 GOO 0.8764
937 N3W 0.8763
938 BR9 0.8762
939 FBM 0.8761
940 EDM 0.8761
941 27Y 0.8760
942 Y8I 0.8760
943 18N 0.8760
944 PHB 0.8760
945 MPI 0.8758
946 4JQ 0.8758
947 692 0.8757
948 RIP 0.8756
949 2D3 0.8756
950 7I2 0.8754
951 H76 0.8752
952 3CE 0.8752
953 ICT 0.8751
954 KDV 0.8750
955 JZ4 0.8750
956 2MY 0.8749
957 173 0.8749
958 FLM 0.8748
959 9FE 0.8748
960 SF6 0.8748
961 NPO 0.8748
962 J01 0.8748
963 QM1 0.8747
964 IT2 0.8746
965 0TR 0.8745
966 OAA 0.8744
967 FA1 0.8743
968 MQN 0.8743
969 KYA 0.8742
970 MT8 0.8742
971 NLA 0.8740
972 F9Y 0.8736
973 TNL 0.8735
974 MBD 0.8735
975 EDR 0.8735
976 3MH 0.8734
977 4YO 0.8734
978 6RQ 0.8733
979 K2T 0.8732
980 94W 0.8731
981 0CT 0.8731
982 9R5 0.8731
983 ODO 0.8731
984 8H8 0.8730
985 FSW 0.8730
986 ROI 0.8729
987 0XT 0.8728
988 FDR 0.8725
989 SFU 0.8724
990 GYP 0.8723
991 3FA 0.8721
992 2C9 0.8720
993 FCA 0.8719
994 PEZ 0.8718
995 ZYR 0.8717
996 MB1 0.8716
997 DNA 0.8714
998 2SX 0.8714
999 H5B 0.8712
1000 TIU 0.8709
1001 NEQ 0.8709
1002 39U 0.8706
1003 1F1 0.8704
1004 FFP 0.8703
1005 3R9 0.8702
1006 2HU 0.8702
1007 L5V 0.8700
1008 2ZM 0.8700
1009 8HC 0.8700
1010 F2W 0.8697
1011 DEE 0.8696
1012 0HN 0.8694
1013 RMN 0.8694
1014 M4E 0.8691
1015 6NT 0.8691
1016 ARP 0.8691
1017 94N 0.8690
1018 FAN 0.8689
1019 14J 0.8687
1020 3A9 0.8686
1021 I1E 0.8685
1022 M3S 0.8684
1023 2F6 0.8683
1024 AC6 0.8681
1025 DX3 0.8678
1026 PRY 0.8677
1027 0FN 0.8676
1028 4P5 0.8676
1029 PAB 0.8674
1030 9FL 0.8673
1031 7FF 0.8672
1032 H62 0.8671
1033 AMC 0.8670
1034 PBR 0.8670
1035 0TU 0.8667
1036 60Q 0.8665
1037 1XX 0.8665
1038 TT4 0.8664
1039 OHP 0.8661
1040 4JP 0.8660
1041 284 0.8660
1042 15N 0.8659
1043 TPA 0.8659
1044 5NS 0.8659
1045 HBD 0.8656
1046 APS 0.8653
1047 TZE 0.8650
1048 QBK 0.8650
1049 3GQ 0.8646
1050 0GY 0.8645
1051 2KA 0.8643
1052 1Y6 0.8642
1053 CRS 0.8639
1054 EGR 0.8638
1055 DHS 0.8637
1056 PAF 0.8637
1057 M2H 0.8633
1058 SDD 0.8633
1059 KPL 0.8631
1060 PBZ 0.8631
1061 ABI 0.8630
1062 2BG 0.8630
1063 Z82 0.8629
1064 30G 0.8624
1065 9CA 0.8623
1066 URA 0.8621
1067 2PG 0.8617
1068 XSP 0.8617
1069 I7A 0.8617
1070 1QP 0.8616
1071 CKA 0.8614
1072 826 0.8614
1073 LG5 0.8614
1074 3CH 0.8614
1075 ARW 0.8609
1076 MLT 0.8608
1077 JAW 0.8607
1078 FQI 0.8607
1079 717 0.8607
1080 52C 0.8607
1081 XIY 0.8606
1082 4MA 0.8605
1083 F1A 0.8604
1084 1IT 0.8603
1085 P72 0.8603
1086 PMB 0.8602
1087 174 0.8601
1088 0RN 0.8598
1089 HHT 0.8597
1090 BVF 0.8593
1091 FPK 0.8590
1092 B0D 0.8590
1093 CYT 0.8590
1094 FB2 0.8586
1095 QX4 0.8586
1096 3TJ 0.8585
1097 5NI 0.8580
1098 K37 0.8580
1099 MXX 0.8580
1100 8OZ 0.8579
1101 LG3 0.8577
1102 4AN 0.8576
1103 RCO 0.8574
1104 URQ 0.8573
1105 B3R 0.8567
1106 SYN 0.8566
1107 GCO 0.8566
1108 HBX 0.8565
1109 HBA 0.8564
1110 SR4 0.8563
1111 W8G 0.8560
1112 5OF 0.8560
1113 CXF 0.8558
1114 8WZ 0.8554
1115 6NI 0.8552
1116 4H2 0.8551
1117 KTW 0.8551
1118 E3D 0.8546
1119 PBA 0.8546
1120 HGQ 0.8544
1121 HEW 0.8543
1122 CIG 0.8540
1123 QY9 0.8538
1124 5VJ 0.8538
1125 26D 0.8537
1126 5DI 0.8537
1127 XXG 0.8536
1128 E1T 0.8536
1129 DYA 0.8534
1130 1M2 0.8529
1131 PYF 0.8514
Ligand no: 2; Ligand: NAP; Similar ligands found: 4
No: Ligand Similarity coefficient
1 TXD 0.9146
2 6V0 0.9079
3 AP0 0.8967
4 TXE 0.8646
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CV7; Ligand: C2U; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3cv7.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CV7; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3cv7.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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