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BDBM50311442

E3L051897
Internal ID: BDB051897
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051897/BDB051897.sdf
Basic Properties
Compound ID
E3L051897
Internal ID
BDB051897
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 7090.00000000 nM
1 activity record(s) imported
InChIKey
SJZMJWUUGMTSTA-AWEZNQCLSA-N
SMILES
COC(=O)[C@H]1CCCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1
Aliases
BDBM50311442 (preferred) methyl (3S)-1-[2-(3-acetylindol-1-yl)acetyl]piperidine-3-carboxylate (source_name) BDBM50311442 (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:BDBM50311442 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311442 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID145972433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H]1CCCN(C(=O)Cn2cc(C(C)=O)c3ccccc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051897/BDB051897.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051897/BDB051897.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051897/BDB051897.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051897/BDB051897.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051897/BDB051897.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311442 IC50 7090 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1