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BDBM50145225

E3L046658
Internal ID: BDB046658
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046658/BDB046658.sdf
Basic Properties
Compound ID
E3L046658
Internal ID
BDB046658
Molecular formula
C19H20N4O
Molecular weight
320.396000
Exact mass
320.163711
XLogP
2.9246
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
PQUJOEPQEJMLJQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCCC4)cc3)nc12
Aliases
BDBM50145225 (preferred) 2-(4-Pyrrolidin-1-ylmethyl-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50145225 (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:BDBM50145225 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50145225 Open - 10.1016/j.bmcl.2004.03.017 PMID: 15109627
PubChem CID18676147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(CN4CCCC4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046658/BDB046658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046658/BDB046658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046658/BDB046658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046658/BDB046658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046658/BDB046658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50145225 Ki 5.9 nM Very high DOI: 10.1016/j.bmcl.2004.03.017
PMID: 15109627 		1