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BDBM50220866

E3L048855
Internal ID: BDB048855
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048855/BDB048855.sdf
Basic Properties
Compound ID
E3L048855
Internal ID
BDB048855
Molecular formula
C24H22ClN3O
Molecular weight
403.913000
Exact mass
403.145140
XLogP
4.9116
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 286.00000000 nM
1 activity record(s) imported
InChIKey
JEGFQXAJZIUNBP-LJQANCHMSA-N
SMILES
O=c1[nH]c(C2=C[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
Aliases
BDBM50220866 (preferred) (R)-8-chloro-2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)cyclopent-1-enyl)quinazolin-4(3H)-one (source_name) BDBM50220866 (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:BDBM50220866 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220866 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
PubChem CID136104474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(C2=C[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048855/BDB048855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048855/BDB048855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048855/BDB048855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048855/BDB048855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048855/BDB048855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220866 IC50 286 nM Moderate DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1