Ligand

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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