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BDBM50148559

E3L046760
Internal ID: BDB046760
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB046760/BDB046760.sdf
Basic Properties
Compound ID
E3L046760
Internal ID
BDB046760
Molecular formula
C13H13NO5
Molecular weight
263.249000
Exact mass
263.079373
XLogP
1.4771
TPSA
92.7000
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
19 / 1
Activity summary
IC50 unknown 60000.00000000 nM
1 activity record(s) imported
InChIKey
IEVQOVQHAMFAHA-AATRIKPKSA-N
SMILES
COc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O
Aliases
BDBM50148559 (preferred) (2E)-4-[(5-acetyl-2-methoxyphenyl)amino]-4-oxobut-2-enoic acid (source_name) BDBM50148559 (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:BDBM50148559 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148559 Open - 10.1021/acs.jmedchem.5b00172 PMID: 26043365
PubChem CID6210261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)=O)cc1NC(=O)/C=C/C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046760/BDB046760.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046760/BDB046760.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046760/BDB046760.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046760/BDB046760.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046760/BDB046760.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50148559 IC50 60000 nM Low DOI: 10.1021/acs.jmedchem.5b00172
PMID: 26043365 		1