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N-Methyl-2-(Tetrahydro-2h-Pyran-4-Yloxy)benzamide

E3L048507
Internal ID: BDB048507
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB048507/BDB048507.sdf
Basic Properties
Compound ID
E3L048507
Internal ID
BDB048507
Molecular formula
C13H17NO3
Molecular weight
235.283000
Exact mass
235.120843
XLogP
1.6040
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 73000.00000000 nM
4 activity record(s) imported
InChIKey
WZBIMVSWUWZIHN-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccccc1OC1CCOCC1
Aliases
BDBM50207717 (preferred) N-Methyl-2-(Tetrahydro-2h-Pyran-4-Yloxy)benzamide (source_name) BDBM50207717 (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:BDBM50207717 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207717 Open - 10.1021/acsmedchemlett.6b00154 PMID: 27994766
PubChem CID24229807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccccc1OC1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048507/BDB048507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048507/BDB048507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048507/BDB048507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048507/BDB048507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048507/BDB048507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50207717 Kd 459000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50207717 Kd 104000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50207717 Kd 166000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50207717 Kd 73000 nM Low DOI: 10.1021/acsmedchemlett.6b00154
PMID: 27994766 		1