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BDBM50093383

E3L045592
Internal ID: BDB045592
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045592/BDB045592.sdf
Basic Properties
Compound ID
E3L045592
Internal ID
BDB045592
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 1.20000000 nM
1 activity record(s) imported
InChIKey
NTGUQSZMGNQYBK-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
Aliases
BDBM50093383 (preferred) 2-(4-Trifluoromethyl-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50093383 (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:BDBM50093383 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093383 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10804503 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(C(F)(F)F)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045592/BDB045592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045592/BDB045592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045592/BDB045592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045592/BDB045592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045592/BDB045592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093383 Ki 1.2 nM Very high DOI: 10.1021/jm000950v
PMID: 11063605 		1