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 65 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 65 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
Ligand no: 1; Ligand: EDM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 EDM 1 1
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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