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BDBM50096142

E3L045645
Internal ID: BDB045645
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045645/BDB045645.sdf
Basic Properties
Compound ID
E3L045645
Internal ID
BDB045645
Molecular formula
C22H18N4O2
Molecular weight
370.412000
Exact mass
370.142976
XLogP
3.9542
TPSA
100.8700
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 460.00000000 nM
1 activity record(s) imported
InChIKey
DTXVXYKICRFJQO-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1
Aliases
BDBM50096142 (preferred) 2-[4-(3-acetamidophenyl)phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50096142 (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:BDBM50096142 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096142 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182313 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045645/BDB045645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045645/BDB045645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045645/BDB045645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045645/BDB045645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045645/BDB045645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096142 IC50 460 nM Moderate DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1