Ligand Download |
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Ligand Name: trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium | ||
HET ID: AAI | PubChem: 9925908 | |
DrugBank: DB07330 | ChEMBL: CHEMBL452800 | |
Canonical SMILES: CCCN1CCC(CC1)c1nc2c([nH]1)c(ccc2)C(=O)N | ||
Standard InChI: InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19) | ||
Molecular Formula: C16H22N4O | Mol. Weight: 286.37207 | Heavy Atoms: 21 |
Charge: 0 | Is Chiral: False | logP: 2.8894 |
HBD: 2 | HBA: 4 | TPSA: 75.01 |
#Bonds: 24 | #Rotatable Bonds: 4 | Shape Complexity: 0.5 |
Stereocomplexity: 0.0 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Poly [ADP-ribose] polymerase 1 | P09874 (PARP1_HUMAN) | Homo sapiens | 2RCW | Ki : 8.0 nM, EC50 : 3.0 nM | BindingDB | SHOW |