< Back to small molecule database

4-(4-Chlorophenyl)-2-methylphthalazin-1-one

E3L051958
Internal ID: BDB051958
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051958/BDB051958.sdf
Basic Properties
Compound ID
E3L051958
Internal ID
BDB051958
Molecular formula
C15H11ClN2O
Molecular weight
270.719000
Exact mass
270.055991
XLogP
3.2539
TPSA
34.8900
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CHPHKOURYSICHN-UHFFFAOYSA-N
SMILES
Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
Aliases
BDBM50311831 (preferred) 4-(4-Chlorophenyl)-2-methylphthalazin-1-one (source_name) BDBM50311831 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50311831 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311831 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID5157255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051958/BDB051958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051958/BDB051958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051958/BDB051958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051958/BDB051958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051958/BDB051958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311831 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1