Receptor
PDB id Resolution Class Description Source Keywords
1vru 2.4 Å EC: 2.7.7.49 HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT- INHIBITOR COMPLEXES HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 REVERSE TRANSCRIPTASE NUCLEOTIDYLTRANSFERASE
Ref.: HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES. NAT.STRUCT.BIOL. V. 2 293 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAP A:999;
Valid;
none;
ic50 = 0.1 uM
351.227 C17 H16 Cl2 N2 O2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DLG 2.2 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW564511. HIV-1 M:B_HXB2R HIV-1 REVERSE TRANSCRIPTASE AIDS NNRTI GW564511 DRUG RESISTANCE TRANSFERASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE IMPROVED DRUG RESISTANCE PROFILE OF NEW GENERATION BENZOPHENONE NON-NUCLEOSIDE HIV-1 REVERSE TRANSCRIPTASE INHIBITORS. J.MED.CHEM. V. 51 5000 2008
Members (62)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KO0 - JLJ C17 H18 N4 O2 CC(=CCOc1c....
2 2BE2 ic50 = 0.002 uM R22 C20 H20 I N O3 S Cc1cc(cc(c....
3 6C0J - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
4 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
5 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
6 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
7 2RKI - TT1 C20 H16 Cl N3 S2 c1ccc(cc1)....
8 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
9 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
10 6DUG ic50 = 5.4 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
11 6C0K - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
12 3MED - 65B C20 H15 Br N6 O Cc1cc(cc(c....
13 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
14 6C0O - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
15 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
16 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
17 3MEC - 65B C20 H15 Br N6 O Cc1cc(cc(c....
18 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
19 3QIP - NVP C15 H14 N4 O Cc1ccnc2c1....
20 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
21 6C0L - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
22 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
23 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
24 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
25 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
26 6DUH ic50 = 38 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
27 6C0R ic50 = 31 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
28 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
29 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
30 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
31 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
32 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
33 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
34 3DYA ic50 = 3 nM PZL C19 H10 Br Cl F N5 O c1cc(c(c(c....
35 6ELI - BA5 C10 H9 N3 O4 COC(=O)C1=....
36 2IAJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
38 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
39 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
40 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
41 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
42 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
43 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
44 6C0P - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
45 5VQW ic50 = 0.4 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
46 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
47 5VQS ic50 = 1.2 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
48 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
49 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
50 6AOC - ZW2 C13 H10 N2 O3 S c1ccc(cc1)....
51 6CGF - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
52 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
53 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
54 2RF2 ic50 = 3.6 nM MRX C13 H14 Br N3 O3 S c1cc2c(cc1....
55 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
56 6DUF ic50 = 7.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
57 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
58 6C0N ic50 = 4.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
59 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
60 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
61 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
62 3BGR - T27 C22 H18 N6 Cc1cc(cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AAP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AAP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DLG; Ligand: GWE; 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: 3dlg.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback