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1-acetyl-N-(3-acetylphenyl)indole-3-carboxamide

E3L051970
Internal ID: BDB051970
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051970/BDB051970.sdf
Basic Properties
Compound ID
E3L051970
Internal ID
BDB051970
Molecular formula
C19H16N2O3
Molecular weight
320.348000
Exact mass
320.116092
XLogP
3.7563
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 25370.00000000 nM
1 activity record(s) imported
InChIKey
WCDXAMRCIDOFKA-UHFFFAOYSA-N
SMILES
CC(=O)c1cccc(NC(=O)c2cn(C(C)=O)c3ccccc23)c1
Aliases
BDBM50311845 (preferred) 1-acetyl-N-(3-acetylphenyl)indole-3-carboxamide (source_name) BDBM50311845 (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:BDBM50311845 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311845 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID113207960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cccc(NC(=O)c2cn(C(C)=O)c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051970/BDB051970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051970/BDB051970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051970/BDB051970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051970/BDB051970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051970/BDB051970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311845 IC50 25370 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1