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1-methyl-4-phenyl-5-(1H-pyrazol-4-yl)pyridin-2-one

E3L018332
Internal ID: BDB018332
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB018332/BDB018332.sdf
Basic Properties
Compound ID
E3L018332
Internal ID
BDB018332
Molecular formula
C15H13N3O
Molecular weight
251.289000
Exact mass
251.105862
XLogP
2.4424
TPSA
50.6800
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 < 500.00000000 nM
2 activity record(s) imported
InChIKey
RNGHGTWCHYKQMI-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cn[nH]c2)c(-c2ccccc2)cc1=O
Aliases
BDBM437399 (preferred) 1-methyl-4-phenyl-5-(1H-pyrazol-4-yl)pyridin-2-one (source_name) BDBM437399 (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:BDBM437399 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437399 Open - 10.7270/Q27S7RT7; 10.7270/Q2Z03C91
PubChem CID135355300 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cn[nH]c2)c(-c2ccccc2)cc1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018332/BDB018332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018332/BDB018332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018332/BDB018332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018332/BDB018332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018332/BDB018332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437399 IC50 <500 nM Uncertain DOI: 10.7270/Q27S7RT7 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM437399 IC50 <500 nM Uncertain DOI: 10.7270/Q2Z03C91 1