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1-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-3-yl]ethanone

E3L058544
Internal ID: BDB058544
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB058544/BDB058544.sdf
Basic Properties
Compound ID
E3L058544
Internal ID
BDB058544
Molecular formula
C14H17NO2
Molecular weight
231.295000
Exact mass
231.125929
XLogP
2.4723
TPSA
42.2300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 45000.00000000 nM
1 activity record(s) imported
InChIKey
HMRRISXAKFHMPL-SNVBAGLBSA-N
SMILES
CC(=O)c1cn(C[C@@H](C)CO)c2ccccc12
Aliases
BDBM50512963 (preferred) 1-[1-[(2R)-3-hydroxy-2-methylpropyl]indol-3-yl]ethanone (source_name) BDBM50512963 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50512963 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50512963 Open - 10.1021/acs.jmedchem.9b00096 PMID: 30998845
PubChem CID155537558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cn(C[C@@H](C)CO)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058544/BDB058544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058544/BDB058544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058544/BDB058544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058544/BDB058544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058544/BDB058544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50512963 Kd 45000 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1