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BDBM50151030

E3L046845
Internal ID: BDB046845
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046845/BDB046845.sdf
Basic Properties
Compound ID
E3L046845
Internal ID
BDB046845
Molecular formula
C23H22F3N3O
Molecular weight
413.443000
Exact mass
413.171497
XLogP
4.6638
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
PGGINJKNXRCTFV-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
Aliases
BDBM50151030 (preferred) 2-{3-[4-(4-Trifluoromethyl-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propyl}-3H-quinazolin-4-one (source_name) BDBM50151030 (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:BDBM50151030 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151030 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135431625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046845/BDB046845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046845/BDB046845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046845/BDB046845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046845/BDB046845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046845/BDB046845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151030 IC50 25 nM High DOI: 10.1021/jm0499256
PMID: 15293985 		1