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BDBM50311832

E3L051959
Internal ID: BDB051959
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051959/BDB051959.sdf
Basic Properties
Compound ID
E3L051959
Internal ID
BDB051959
Molecular formula
C18H20N2O4
Molecular weight
328.368000
Exact mass
328.142307
XLogP
2.1671
TPSA
79.6100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
ZYTILVPFRSHVDL-ZDUSSCGKSA-N
SMILES
CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12
Aliases
BDBM50311832 (preferred) (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid (source_name) BDBM50311832 (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:BDBM50311832 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50311832 Open - 10.1016/j.ejmech.2018.01.087 PMID: 29448139
PubChem CID51721279 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051959/BDB051959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051959/BDB051959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051959/BDB051959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051959/BDB051959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051959/BDB051959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50311832 IC50 6800 nM Low DOI: 10.1016/j.ejmech.2018.01.087
PMID: 29448139 		1