< Back to small molecule database

BDBM50220882

E3L048871
Internal ID: BDB048871
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048871/BDB048871.sdf
Basic Properties
Compound ID
E3L048871
Internal ID
BDB048871
Molecular formula
C24H22FN3O
Molecular weight
387.458000
Exact mass
387.174691
XLogP
4.3973
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
QXUCMOLLZKKAIW-UHFFFAOYSA-N
SMILES
O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2ccccc12
Aliases
BDBM50220882 (preferred) 2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)cyclopent-1-enyl)quinazolin-4(3H)-one (source_name) BDBM50220882 (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:BDBM50220882 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220882 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
PubChem CID135522325 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048871/BDB048871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048871/BDB048871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048871/BDB048871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048871/BDB048871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048871/BDB048871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220882 IC50 18 nM High DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1