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BDBM50096150

E3L045653
Internal ID: BDB045653
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045653/BDB045653.sdf
Basic Properties
Compound ID
E3L045653
Internal ID
BDB045653
Molecular formula
C23H19FN4O2
Molecular weight
402.429000
Exact mass
402.149204
XLogP
4.4834
TPSA
100.8700
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1720.00000000 nM
1 activity record(s) imported
InChIKey
GODKWHBVIMYRLT-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)cc1
Aliases
BDBM50096150 (preferred) 6-fluoro-2-[4-[4-(propanoylamino)phenyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50096150 (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:BDBM50096150 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096150 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182322 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(-c2ccc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045653/BDB045653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045653/BDB045653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045653/BDB045653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045653/BDB045653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045653/BDB045653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096150 IC50 1720 nM Low DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1