Receptor
PDB id Resolution Class Description Source Keywords
4INB 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 CAPSID I WITH BENZODIAZEPINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 STRUCTURAL PROTEIN CAPSID VIRAL PROTEIN VIRAL PROTEIN-VIRPROTEIN INHIBITOR COMPLEX
Ref.: MONITORING BINDING OF HIV-1 CAPSID ASSEMBLY INHIBIT (19) F LIGAND-AND (15) N PROTEIN-BASED NMR AND X-RA CRYSTALLOGRAPHY: EARLY HIT VALIDATION OF A BENZODIA SERIES. CHEMMEDCHEM V. 8 405 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1F6 A:201;
Valid;
none;
ic50 = 0.89 uM
419.397 C21 H20 F3 N3 O3 CN1c2...
NA A:202;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4INB 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE N-TERMINAL DOMAIN OF HIV-1 CAPSID I WITH BENZODIAZEPINE INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 STRUCTURAL PROTEIN CAPSID VIRAL PROTEIN VIRAL PROTEIN-VIRPROTEIN INHIBITOR COMPLEX
Ref.: MONITORING BINDING OF HIV-1 CAPSID ASSEMBLY INHIBIT (19) F LIGAND-AND (15) N PROTEIN-BASED NMR AND X-RA CRYSTALLOGRAPHY: EARLY HIT VALIDATION OF A BENZODIA SERIES. CHEMMEDCHEM V. 8 405 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
2 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
3 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
4 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
5 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
6 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
2 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
3 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
4 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
5 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
6 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4QNB Kd = 0.26 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
2 5HGM - DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
3 6H09 - IHP C6 H18 O24 P6 C1(C(C(C(C....
4 4XRQ Kd = 0.086 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
5 6ES8 - IHP C6 H18 O24 P6 C1(C(C(C(C....
6 5HGP - BHC C12 H6 O12 c1(c(c(c(c....
7 4U0E Kd = 0.12 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
8 4U0F Kd = 1.2 uM 3A8 C17 H13 N3 O2 c1ccc(cc1)....
9 6BHS - IHP C6 H18 O24 P6 C1(C(C(C(C....
10 4J93 - 1JR C16 H12 N4 O c1ccc(cc1)....
11 4E92 - 0OG C30 H25 N5 O5 CCc1cc(n(n....
12 4E91 - 0OF C29 H22 F3 N3 O3 CCN1c2ccc(....
13 4NX4 - JPR C18 H24 Cl N3 O2 S Cc1ccc(cc1....
14 4INB ic50 = 0.89 uM 1F6 C21 H20 F3 N3 O3 CN1c2ccc(c....
15 2XDE Kd = 3.42 uM 1B0 C27 H27 N3 O2 Cc1c(c2ccc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1F6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 1F6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4INB; Ligand: 1F6; 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: 4inb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4INB; Ligand: 1F6; 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: 4inb.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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