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(E)-4-(5-acetyl-2-methylanilino)-4-oxobut-2-enoic acid

E3L046761
Internal ID: BDB046761
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046761/BDB046761.sdf
Basic Properties
Compound ID
E3L046761
Internal ID
BDB046761
Molecular formula
C13H13NO4
Molecular weight
247.250000
Exact mass
247.084458
XLogP
1.7769
TPSA
83.4700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZUSLIQMCFDTABN-AATRIKPKSA-N
SMILES
CC(=O)c1ccc(C)c(NC(=O)/C=C/C(=O)O)c1
Aliases
BDBM50148560 (preferred) (E)-4-(5-acetyl-2-methylanilino)-4-oxobut-2-enoic acid (source_name) BDBM50148560 (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:BDBM50148560 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148560 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID127025709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C)c(NC(=O)/C=C/C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046761/BDB046761.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046761/BDB046761.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046761/BDB046761.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046761/BDB046761.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046761/BDB046761.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148560 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1