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BDBM503570

E3L020924
Internal ID: BDB020924
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020924/BDB020924.sdf
Basic Properties
Compound ID
E3L020924
Internal ID
BDB020924
Molecular formula
C21H21ClN4O2
Molecular weight
396.878000
Exact mass
396.135304
XLogP
2.8579
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
JCPUZLQBRRUUJP-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2Cl)CC1
Aliases
BDBM503570 (preferred) 2-{3-[4-(2-Chlorophenyl)piperazin-1-yl]-3-oxopropyl}quinazolin-4(3H)-one (source_name) BDBM503570 (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:BDBM503570 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503570 Open - 10.7270/Q2WS8XB9
PubChem CID135494901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020924/BDB020924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020924/BDB020924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020924/BDB020924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020924/BDB020924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020924/BDB020924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503570 IC50 180 nM Moderate DOI: 10.7270/Q2WS8XB9 1