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BDBM50096198

E3L045657
Internal ID: BDB045657
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045657/BDB045657.sdf
Basic Properties
Compound ID
E3L045657
Internal ID
BDB045657
Molecular formula
C30H25N3O4
Molecular weight
491.547000
Exact mass
491.184506
XLogP
6.4409
TPSA
104.3100
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 10630.00000000 nM
1 activity record(s) imported
InChIKey
HYHVMKYFYKNGPR-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccccc1COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1
Aliases
BDBM50096198 (preferred) 2-[4-[4-[(2-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (source_name) BDBM50096198 (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:BDBM50096198 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096198 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccccc1COc1ccc(-c2ccc(-c3nc4c(C(=O)O)cc(C)cc4[nH]3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045657/BDB045657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045657/BDB045657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045657/BDB045657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045657/BDB045657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045657/BDB045657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096198 IC50 10630 nM Low DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1