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BDBM50220883

E3L048872
Internal ID: BDB048872
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048872/BDB048872.sdf
Basic Properties
Compound ID
E3L048872
Internal ID
BDB048872
Molecular formula
C23H22ClFN4O
Molecular weight
424.907000
Exact mass
424.146617
XLogP
4.0836
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
GPGHAEZSQYYSDX-UHFFFAOYSA-N
SMILES
O=c1[nH]c(C2=CC(N3CCN(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
Aliases
BDBM50220883 (preferred) 8-chloro-2-(3-(4-(4-fluorophenyl)piperazin-1-yl)cyclopent-1-enyl)quinazolin-4(3H)-one (source_name) BDBM50220883 (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:BDBM50220883 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220883 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
PubChem CID135493261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(C2=CC(N3CCN(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048872/BDB048872.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048872/BDB048872.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048872/BDB048872.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048872/BDB048872.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048872/BDB048872.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220883 IC50 25 nM High DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1