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BDBM50315778

E3L052238
Internal ID: BDB052238
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052238/BDB052238.sdf
Basic Properties
Compound ID
E3L052238
Internal ID
BDB052238
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
2.7958
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
RJIYGYHNEKRSTG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3)nc12
Aliases
BDBM50315778 (preferred) 2-(4-Piperidin-3-ylphenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50315778 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50315778 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315778 Open - 10.1021/jm901775y PMID: 20337371
PubChem CID16665470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCNC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052238/BDB052238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052238/BDB052238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052238/BDB052238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052238/BDB052238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052238/BDB052238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315778 EC50 21 nM High DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315778 Ki 3 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1