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BDBM50220858

E3L048847
Internal ID: BDB048847
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048847/BDB048847.sdf
Basic Properties
Compound ID
E3L048847
Internal ID
BDB048847
Molecular formula
C24H24ClN3O
Molecular weight
405.929000
Exact mass
405.160790
XLogP
5.0019
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 8.70000000 nM
2 activity record(s) imported
InChIKey
WGBZFQJXRNSUNB-IBGZPJMESA-N
SMILES
O=c1[nH]c(C2=C[C@@H](N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
Aliases
BDBM50220858 (preferred) (S)-8-chloro-2-(3-(4-phenylpiperidin-1-yl)cyclopent-1-enyl)quinazolin-4(3H)-one (source_name) BDBM50220858 (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:BDBM50220858 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220858 Open - 10.1016/j.bmcl.2007.07.091; 10.1021/jm100012m PMID: 17804225; 20364863
PubChem CID135800247 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](N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048847/BDB048847.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048847/BDB048847.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048847/BDB048847.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048847/BDB048847.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048847/BDB048847.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220858 IC50 8.7 nM Very high DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220858 IC50 8.7 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1