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Methyl 3-[(1-acetylindole-3-carbonyl)amino]benzoate

E3L051960
Internal ID: BDB051960
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051960/BDB051960.sdf
Basic Properties
Compound ID
E3L051960
Internal ID
BDB051960
Molecular formula
C19H16N2O4
Molecular weight
336.347000
Exact mass
336.111007
XLogP
3.3403
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 3390.00000000 nM
1 activity record(s) imported
InChIKey
GOYRIWWBZDJIIY-UHFFFAOYSA-N
SMILES
COC(=O)c1cccc(NC(=O)c2cn(C(C)=O)c3ccccc23)c1
Aliases
BDBM50311833 (preferred) Methyl 3-[(1-acetylindole-3-carbonyl)amino]benzoate (source_name) BDBM50311833 (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:BDBM50311833 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311833 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID113207965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=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/BDB051960/BDB051960.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051960/BDB051960.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051960/BDB051960.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051960/BDB051960.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051960/BDB051960.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311833 IC50 3390 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1