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N-(2-acetamidoethyl)-1-acetylindole-3-carboxamide

E3L051957
Internal ID: BDB051957
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051957/BDB051957.sdf
Basic Properties
Compound ID
E3L051957
Internal ID
BDB051957
Molecular formula
C15H17N3O3
Molecular weight
287.319000
Exact mass
287.126991
XLogP
1.1673
TPSA
80.2000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 33850.00000000 nM
1 activity record(s) imported
InChIKey
CWWRWJDLQLJCEH-UHFFFAOYSA-N
SMILES
CC(=O)NCCNC(=O)c1cn(C(C)=O)c2ccccc12
Aliases
BDBM50311830 (preferred) N-(2-acetamidoethyl)-1-acetylindole-3-carboxamide (source_name) BDBM50311830 (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:BDBM50311830 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311830 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736350 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCNC(=O)c1cn(C(C)=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051957/BDB051957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051957/BDB051957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051957/BDB051957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051957/BDB051957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051957/BDB051957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311830 IC50 33850 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1