< Back to small molecule database

BDBM50311443

E3L051898
Internal ID: BDB051898
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051898/BDB051898.sdf
Basic Properties
Compound ID
E3L051898
Internal ID
BDB051898
Molecular formula
C19H22N2O4
Molecular weight
342.395000
Exact mass
342.157957
XLogP
2.2555
TPSA
68.6100
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 19840.00000000 nM
1 activity record(s) imported
InChIKey
KZKSAMVLQQWWHI-UHFFFAOYSA-N
SMILES
COC(=O)C1CCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)CC1
Aliases
BDBM50311443 (preferred) Methyl 1-[2-(3-acetylindol-1-yl)acetyl]piperidine-4-carboxylate (source_name) BDBM50311443 (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:BDBM50311443 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311443 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID141736363 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C1CCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051898/BDB051898.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051898/BDB051898.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051898/BDB051898.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051898/BDB051898.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051898/BDB051898.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311443 IC50 19840 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1