Receptor
PDB id Resolution Class Description Source Keywords
3isn 2.5 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 RT BOUND TO A 6-VINYLPYRIMIDINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS HIV-1 INHIBITOR RT TRANSFERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE BOUND TO A NON-NUCLEOSIDE INHIBITOR WITH A NOVEL MECHANISM OF ACTION ANGEW.CHEM.INT.ED.ENGL. V. 49 1805 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDM C:561;
Valid;
none;
Ki = 8 nM
227.283 C9 H13 N3 O2 S CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ISN 2.5 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 RT BOUND TO A 6-VINYLPYRIMIDINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS HIV-1 INHIBITOR RT TRANSFERASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE BOUND TO A NON-NUCLEOSIDE INHIBITOR WITH A NOVEL MECHANISM OF ACTION ANGEW.CHEM.INT.ED.ENGL. V. 49 1805 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3T1A Ki = 4.3 nM 5MA C20 H14 Cl3 N7 O c1cc2c([nH....
2 3LAK - KR1 C22 H20 F N5 O3 Cc1cc(cc(c....
3 3ISN Ki = 8 nM EDM C9 H13 N3 O2 S CN(C)c1cc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EDM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EDM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: EDM; Similar ligands found: 52
No: Ligand Similarity coefficient
1 HLD 0.9410
2 0GZ 0.9397
3 TNF 0.9222
4 OTD 0.9208
5 MJ2 0.9204
6 TNL 0.9203
7 DNC 0.9201
8 I7A 0.9199
9 VD8 0.9173
10 JKZ 0.9153
11 6OT 0.9109
12 FBU 0.9052
13 FBG 0.9037
14 7CT 0.9028
15 67X 0.9013
16 A13 0.9002
17 0GY 0.8998
18 8WZ 0.8996
19 SYR 0.8992
20 UFV 0.8986
21 JR2 0.8981
22 MZM 0.8976
23 7WR 0.8975
24 KYA 0.8958
25 PDC 0.8948
26 QPR 0.8926
27 FWB 0.8911
28 KFH 0.8906
29 KDO 0.8897
30 4KL 0.8885
31 D07 0.8862
32 EY7 0.8857
33 8G0 0.8832
34 9AP 0.8821
35 II6 0.8815
36 LDR 0.8790
37 OKM 0.8783
38 PD2 0.8777
39 MHK 0.8763
40 C2U 0.8761
41 TWO 0.8759
42 BOQ 0.8750
43 1X7 0.8748
44 DA4 0.8684
45 S3P 0.8679
46 7I2 0.8653
47 QSH 0.8642
48 9UG 0.8633
49 NQM 0.8632
50 4XY 0.8624
51 1X8 0.8590
52 SYA 0.8553
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ISN; Ligand: EDM; 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: 3isn.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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