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. V. 60 7569 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. V. 60 7569 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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 1331 families.
1 5Y3N ic50 = 0.079 uM 8MF C13 H9 Br Cl N5 O2 c1c(c(cc2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 2O1V Kd ~ 5 uM ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 2O1U - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8MF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8MF 1 1
2 FEU 0.465116 0.779412
Similar Ligands (3D)
Ligand no: 1; Ligand: 8MF; Similar ligands found: 81
No: Ligand Similarity coefficient
1 94M 0.9326
2 9W7 0.9247
3 7WD 0.9244
4 C4F 0.9105
5 35G 0.9053
6 1OX 0.9052
7 KUP 0.9046
8 RP1 0.9030
9 CMP 0.9014
10 0QX 0.9012
11 PCG 0.8998
12 GZT 0.8984
13 BC3 0.8978
14 P1Y 0.8968
15 LFK 0.8961
16 6J7 0.8948
17 SP1 0.8939
18 FL9 0.8933
19 4YF 0.8932
20 C5Q 0.8911
21 ON1 0.8908
22 MXA 0.8899
23 9ME 0.8891
24 XJG 0.8878
25 OAG 0.8867
26 3GP 0.8855
27 5R9 0.8855
28 IMV 0.8853
29 4K2 0.8849
30 9RK 0.8847
31 4KN 0.8845
32 AX8 0.8845
33 TCW 0.8827
34 7VV 0.8815
35 IXE 0.8811
36 75G 0.8810
37 CC2 0.8803
38 6SZ 0.8798
39 DTC 0.8793
40 QTV 0.8793
41 4YE 0.8787
42 TOP 0.8784
43 F0C 0.8778
44 OA5 0.8776
45 IEE 0.8773
46 PU2 0.8771
47 38D 0.8760
48 YX0 0.8759
49 IM5 0.8746
50 0HV 0.8745
51 JCQ 0.8732
52 IAG 0.8730
53 BGK 0.8726
54 M62 0.8720
55 6SX 0.8716
56 62P 0.8714
57 CHV 0.8699
58 PU6 0.8697
59 7CH 0.8696
60 9MK 0.8695
61 TQT 0.8695
62 F91 0.8690
63 LI4 0.8690
64 6SW 0.8668
65 NOJ BGC 0.8668
66 5V3 0.8658
67 FLF 0.8642
68 GLA GAL 0.8639
69 0RU 0.8638
70 MCV 0.8600
71 3AM 0.8590
72 340 0.8588
73 BFS 0.8583
74 EXP 0.8572
75 5AV 0.8566
76 DIH 0.8564
77 SCE 0.8562
78 TMP 0.8552
79 C1Y 0.8546
80 CIW 0.8542
81 HN2 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5Y3N; Ligand: 8MF; 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: 5y3n.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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