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BDBM50311447

E3L051902
Internal ID: BDB051902
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051902/BDB051902.sdf
Basic Properties
Compound ID
E3L051902
Internal ID
BDB051902
Molecular formula
C24H20N2O6
Molecular weight
432.432000
Exact mass
432.132136
XLogP
4.9106
TPSA
110.7700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3890.00000000 nM
1 activity record(s) imported
InChIKey
ZJHOKOSGEWRJHN-UHFFFAOYSA-N
SMILES
CCOc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
Aliases
BDBM50311447 (preferred) 3-[(1-Acetyl-5-ethoxyindole-3-carbonyl)amino]-5-(furan-2-yl)benzoic acid (source_name) BDBM50311447 (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:BDBM50311447 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311447 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145951746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051902/BDB051902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051902/BDB051902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051902/BDB051902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051902/BDB051902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051902/BDB051902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311447 IC50 3890 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1