< Back to small molecule database

BDBM50093376

E3L045585
Internal ID: BDB045585
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045585/BDB045585.sdf
Basic Properties
Compound ID
E3L045585
Internal ID
BDB045585
Molecular formula
C15H10F3N3O
Molecular weight
305.259000
Exact mass
305.077597
XLogP
3.3476
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
PMISIOUALHNLES-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12
Aliases
BDBM50093376 (preferred) 2-[2-(Trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50093376 (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:BDBM50093376 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093376 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10828391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccccc3C(F)(F)F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045585/BDB045585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045585/BDB045585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045585/BDB045585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045585/BDB045585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045585/BDB045585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093376 Ki 190 nM Moderate DOI: 10.1021/jm000950v
PMID: 11063605 		1