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9-acetyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-one

E3L064413
Internal ID: BDB064413
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB064413/BDB064413.sdf
Basic Properties
Compound ID
E3L064413
Internal ID
BDB064413
Molecular formula
C14H15NO2
Molecular weight
229.279000
Exact mass
229.110279
XLogP
2.2583
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
Kd unknown 19600.00000000 nM
1 activity record(s) imported
InChIKey
WNUNAHQKDMBSDA-UHFFFAOYSA-N
SMILES
CC(=O)N1c2ccccc2C2CCCC(=O)C21
Aliases
BDBM50631962 (preferred) 9-acetyl-3,4,4a,9a-tetrahydro-2H-carbazol-1-one (source_name) BDBM50631962 (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:BDBM50631962 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50631962 Open - 10.1021/acs.jmedchem.2c01638 PMID: 36695774
PubChem CID172458607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1c2ccccc2C2CCCC(=O)C21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064413/BDB064413.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064413/BDB064413.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064413/BDB064413.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064413/BDB064413.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064413/BDB064413.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50631962 Kd 19600 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1