Receptor
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
78P A:1101;
B:1101;
Valid;
Valid;
none;
none;
ic50 = 43800 nM
244.292 C13 H16 N4 O C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LX6 1.25 Å EC: 2.4.2.30 HUMAN PARP10 (ARTD10), CATALYTIC FRAGMENT IN COMPLEX WITH PA INHIBITOR VELIPARIB HOMO SAPIENS TRANSFERASE DOMAIN ADP-RIBOSYLATION PARP INHIBITOR TRANSF
Ref.: STRUCTURAL BASIS FOR POTENCY AND PROMISCUITY IN POLY(ADP-RIBOSE) POLYMERASE (PARP) AND TANKYRASE IN J. MED. CHEM. V. 60 1262 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6G0W ic50 = 5.2 uM EGW C25 H23 F N2 O3 c1cc(cc(c1....
2 3SMI - QDR C12 H12 N6 O S Cc1cccc2c1....
3 5LXP ic50 = 0.76 uM 7AG C24 H28 N6 O3 C[C@@H](Cn....
4 5LYH ic50 = 0.49 uM 7B8 C24 H27 N7 O7 S c1cc(cc(c1....
5 5LX6 ic50 = 43800 nM 78P C13 H16 N4 O C[C@@]1(CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 78P; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 78P 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LX6; Ligand: 78P; 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: 5lx6.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5LX6; Ligand: 78P; 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: 5lx6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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