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BDBM50096200

E3L045658
Internal ID: BDB045658
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045658/BDB045658.sdf
Basic Properties
Compound ID
E3L045658
Internal ID
BDB045658
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 44000.00000000 nM
1 activity record(s) imported
InChIKey
TVWOQSNTZUUFGW-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1
Aliases
BDBM50096200 (preferred) 2-[4-[4-[(4-acetamidophenyl)methoxy]phenyl]phenyl]-6-methyl-1H-benzimidazole-4-carboxylic acid (source_name) BDBM50096200 (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:BDBM50096200 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096200 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(COc2ccc(-c3ccc(-c4nc5c(C(=O)O)cc(C)cc5[nH]4)cc3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045658/BDB045658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045658/BDB045658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045658/BDB045658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045658/BDB045658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045658/BDB045658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096200 IC50 44000 nM Low DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1