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3,4-Diacetyl-5-methyl-1-phenylpyrazole

E3L051964
Internal ID: BDB051964
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051964/BDB051964.sdf
Basic Properties
Compound ID
E3L051964
Internal ID
BDB051964
Molecular formula
C14H14N2O2
Molecular weight
242.278000
Exact mass
242.105528
XLogP
2.5859
TPSA
51.9600
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
FAUKYMHSECMHRP-UHFFFAOYSA-N
SMILES
CC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O
Aliases
BDBM50311837 (preferred) 3,4-Diacetyl-5-methyl-1-phenylpyrazole (source_name) BDBM50311837 (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:BDBM50311837 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311837 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID12689741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1nn(-c2ccccc2)c(C)c1C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051964/BDB051964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051964/BDB051964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051964/BDB051964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051964/BDB051964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051964/BDB051964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311837 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1