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BDBM50093357

E3L045566
Internal ID: BDB045566
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045566/BDB045566.sdf
Basic Properties
Compound ID
E3L045566
Internal ID
BDB045566
Molecular formula
C23H19N3O4
Molecular weight
401.422000
Exact mass
401.137556
XLogP
3.9957
TPSA
96.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 530.00000000 nM
1 activity record(s) imported
InChIKey
MQIIZTVPJZLAOU-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc3c(C(N)=O)cccc3n2C(=O)OCc2ccccc2)cc1
Aliases
BDBM50093357 (preferred) 4-Carbamoyl-2-(4-methoxy-phenyl)-benzoimidazole-1-carboxylic acid benzyl ester (source_name) BDBM50093357 (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:BDBM50093357 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093357 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10834881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc3c(C(N)=O)cccc3n2C(=O)OCc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045566/BDB045566.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045566/BDB045566.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045566/BDB045566.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045566/BDB045566.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045566/BDB045566.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093357 Ki 530 nM Moderate DOI: 10.1021/jm000950v
PMID: 11063605 		1