< Back to small molecule database

BDBM50101110

E3L045745
Internal ID: BDB045745
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045745/BDB045745.sdf
Basic Properties
Compound ID
E3L045745
Internal ID
BDB045745
Molecular formula
C15H11F3N2O
Molecular weight
292.260000
Exact mass
292.082348
XLogP
3.5907
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
YLLSINQKXQIDCU-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3c12
Aliases
BDBM50101110 (preferred) 2-Amino-10-methyl-3-trifluoromethyl-5H-phenanthridin-6-one (source_name) BDBM50101110 (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:BDBM50101110 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101110 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID9922091 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045745/BDB045745.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045745/BDB045745.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045745/BDB045745.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045745/BDB045745.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045745/BDB045745.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101110 IC50 44 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1