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3-(3-acetyl-1H-indol-1-yl)propanoic acid

E3L051900
Internal ID: BDB051900
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051900/BDB051900.sdf
Basic Properties
Compound ID
E3L051900
Internal ID
BDB051900
Molecular formula
C13H13NO3
Molecular weight
231.251000
Exact mass
231.089543
XLogP
2.3186
TPSA
59.3000
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 16730.00000000 nM
1 activity record(s) imported
InChIKey
DWVWXXMZRUKODS-UHFFFAOYSA-N
SMILES
CC(=O)c1cn(CCC(=O)O)c2ccccc12
Aliases
BDBM50311445 (preferred) 3-(3-acetyl-1H-indol-1-yl)propanoic acid (source_name) BDBM50311445 (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:BDBM50311445 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311445 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID6490661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cn(CCC(=O)O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051900/BDB051900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051900/BDB051900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051900/BDB051900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051900/BDB051900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051900/BDB051900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311445 IC50 16730 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1