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1-[4-(1H-indol-3-yl)piperidino]ethan-1-one

E3L048509
Internal ID: BDB048509
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB048509/BDB048509.sdf
Basic Properties
Compound ID
E3L048509
Internal ID
BDB048509
Molecular formula
C15H18N2O
Molecular weight
242.322000
Exact mass
242.141913
XLogP
2.8938
TPSA
36.1000
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 120700.00000000 nM
1 activity record(s) imported
InChIKey
PRFIVCWVSORYRV-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1
Aliases
BDBM50207719 (preferred) 1-[4-(1H-indol-3-yl)piperidino]ethan-1-one (source_name) BDBM50207719 (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:BDBM50207719 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207719 Open - 10.1021/acsmedchemlett.6b00154 PMID: 27994766
PubChem CID2728359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048509/BDB048509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048509/BDB048509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048509/BDB048509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048509/BDB048509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048509/BDB048509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50207719 Kd 120700 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1