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BDBM50220878

E3L048867
Internal ID: BDB048867
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB048867/BDB048867.sdf
Basic Properties
Compound ID
E3L048867
Internal ID
BDB048867
Molecular formula
C24H25ClN4O
Molecular weight
420.944000
Exact mass
420.171689
XLogP
4.2529
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
QJKXVFJNFCANON-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(C3=CC(N4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12
Aliases
BDBM50220878 (preferred) 2-(3-(4-(4-chlorophenyl)piperazin-1-yl)cyclopent-1-enyl)-8-methylquinazolin-4(3H)-one (source_name) BDBM50220878 (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:BDBM50220878 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50220878 Open - 10.1016/j.bmcl.2007.07.091 PMID: 17804225
PubChem CID135529360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(C3=CC(N4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048867/BDB048867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048867/BDB048867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048867/BDB048867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048867/BDB048867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048867/BDB048867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50220878 IC50 12 nM High DOI: 10.1016/j.bmcl.2007.07.091
PMID: 17804225 		1