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3-(3-(Trifluoromethyl)phenyl)quinoline-8-carboxamide

E3L050000
Internal ID: BDB050000
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050000/BDB050000.sdf
Basic Properties
Compound ID
E3L050000
Internal ID
BDB050000
Molecular formula
C17H11F3N2O
Molecular weight
316.282000
Exact mass
316.082348
XLogP
4.0195
TPSA
55.9800
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 52000.00000000 nM
1 activity record(s) imported
InChIKey
SVBJVSUKCREZLI-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(-c3cccc(C(F)(F)F)c3)cnc12
Aliases
BDBM50255265 (preferred) 3-(3-(Trifluoromethyl)phenyl)quinoline-8-carboxamide (source_name) BDBM50255265 (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:BDBM50255265 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255265 Open - 10.1021/jm8013629 PMID: 19117416
PubChem CID25208597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(-c3cccc(C(F)(F)F)c3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050000/BDB050000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050000/BDB050000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050000/BDB050000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050000/BDB050000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050000/BDB050000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255265 IC50 52000 nM Low DOI: 10.1021/jm8013629
PMID: 19117416 		1