Receptor
PDB id Resolution Class Description Source Keywords
5Y3N 2.4 Å NON-ENZYME: OTHER STRUCTURE OF TRAP1 COMPLEXED WITH DN401 HOMO SAPIENS TRAP1 INHIBITOR DN401 MITOCHONDRIAL HSP90 CHAPERONE
Ref.: PARALOG SPECIFICITY DETERMINES SUBCELLULAR DISTRIBU ACTION MECHANISM, AND ANTICANCER ACTIVITY OF TRAP1 INHIBITORS. J. MED. CHEM. 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8MF A:601;
Valid;
none;
ic50 = 0.079 uM
382.6 C13 H9 Br Cl N5 O2 c1c(c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5Y3N 2.4 Å NON-ENZYME: OTHER STRUCTURE OF TRAP1 COMPLEXED WITH DN401 HOMO SAPIENS TRAP1 INHIBITOR DN401 MITOCHONDRIAL HSP90 CHAPERONE
Ref.: PARALOG SPECIFICITY DETERMINES SUBCELLULAR DISTRIBU ACTION MECHANISM, AND ANTICANCER ACTIVITY OF TRAP1 INHIBITORS. J. MED. CHEM. 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4IPE - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 4IYN - ADP ALF n/a n/a
3 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
4 4J0B - ADP BEF n/a n/a
5 4IVG - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
6 2O1U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8MF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 8MF 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Y3N; Ligand: 8MF; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 5y3n.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QZR ANP 0.001727 0.45966 1.67464
2 1QZR CDX 0.009176 0.45635 1.67464
3 4ANW O92 0.02983 0.40414 1.79283
4 4B6C B5U 0.001497 0.4517 2.04082
5 3KDU NKS 0.04602 0.4005 2.52708
6 1LQY BB2 0.01153 0.40698 2.71739
7 3TTZ 07N 0.003648 0.42422 3.0303
8 3CH6 311 0.02352 0.42742 3.14685
9 3CH6 NAP 0.02352 0.42742 3.14685
10 3KFC 61X 0.03218 0.4013 3.16206
11 5X20 NAD 0.02615 0.40083 3.20513
12 4P8O 883 0.002135 0.42614 3.20856
13 3F8D FAD 0.02489 0.436 3.40557
14 5BNS 4VM 0.02176 0.40484 3.47003
15 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.01683 0.42133 3.58209
16 4EMV 0R9 0.0008401 0.46379 3.9823
17 1JQ3 AAT 0.02783 0.40791 4.05405
18 5JGA 6KC 0.02729 0.40613 4.12698
19 1KZN CBN 0.002398 0.44183 4.39024
20 4HZ0 1AV 0.0001827 0.42783 5.16432
21 1ZOA 140 0.04242 0.40045 5.28541
22 4MIG G3F 0.03667 0.41484 5.37849
23 4BIX ADP 0.0009397 0.4363 5.7047
24 2ZKJ ADP 0.0002215 0.52185 6.09137
25 4ZVI 4S4 0.001182 0.45663 6.1008
26 1GKZ ADP 0.0005237 0.47368 7.2165
27 1KIJ NOV 0.0004051 0.48125 7.4359
28 4GCZ ADP 0.0006161 0.46802 7.79221
29 1I58 ACP 0.0005265 0.4778 7.93651
30 1I58 ADP 0.0005282 0.46632 7.93651
31 1TID ATP 0.001182 0.45447 8.08823
32 2C2A ADP 0.000652 0.49876 8.13953
33 5IDM ANP 0.0002221 0.48925 8.37989
34 2HKJ RDC 0.00001506 0.56583 10.4478
35 3O9L LPN 0.02155 0.4197 10.7955
36 5CMK GLU 0.01684 0.4075 10.8108
37 4GGL CJC 0.002012 0.43884 11.6279
38 4HY1 19X 0.001812 0.43851 12.0513
39 3A0T ADP 0.006557 0.42074 15.1316
40 4BAE RWX 0.0004453 0.46429 16.5854
41 1S14 NOV 0.0008335 0.43637 19.5876
42 4URN NOV 0.0008671 0.46258 23.5556
43 1ID0 ANP 0.003289 0.42633 24.3421
44 3D36 ADP 0.0000062 0.5665 30.4348
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