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BDBM50150068

E3L046782
Internal ID: BDB046782
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB046782/BDB046782.sdf
Basic Properties
Compound ID
E3L046782
Internal ID
BDB046782
Molecular formula
C21H24N2O5
Molecular weight
384.432000
Exact mass
384.168522
XLogP
2.6215
TPSA
85.8900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 6800.00000000 nM
2 activity record(s) imported
InChIKey
OLSMYKUQDJESEU-UHFFFAOYSA-N
SMILES
CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC1CCOCC1
Aliases
BDBM50150068 (preferred) 5-(2-anilino-2-oxoethoxy)-N-methyl-2-(oxan-4-yloxy)benzamide (source_name) BDBM50150068 (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:BDBM50150068 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150068 Open - 10.1021/acs.jmedchem.5b01719; 10.1021/acs.jmedchem.6b01566 PMID: 26731131; 28002667
PubChem CID105539871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(OCC(=O)Nc2ccccc2)ccc1OC1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046782/BDB046782.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046782/BDB046782.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046782/BDB046782.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046782/BDB046782.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046782/BDB046782.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50150068 Kd 6800 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50150068 Kd 6800 nM Low DOI: 10.1021/acs.jmedchem.5b01719
PMID: 26731131 		1