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BDBM722780

E3L035981
Internal ID: BDB035981
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035981/BDB035981.sdf
Basic Properties
Compound ID
E3L035981
Internal ID
BDB035981
Molecular formula
C25H24N2O6S
Molecular weight
480.542000
Exact mass
480.135507
XLogP
5.0263
TPSA
99.8900
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 135.00000000 nM
1 activity record(s) imported
InChIKey
KDQGVDCHSXPGAM-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OC(C)(C)C3
Aliases
BDBM722780 (preferred) N-(2,2-dimethyl-4-phenyl-3H-furo[2,3-e][1,2]benzoxazol-8-yl)-2,6-dimethoxybenzenesulfonamide (source_name) BDBM722780 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM722780 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722780 Open - 10.7270/Q2348QZ6
PubChem CID168942421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(-c3ccccc3)c3c(c12)OC(C)(C)C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035981/BDB035981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035981/BDB035981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035981/BDB035981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035981/BDB035981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035981/BDB035981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722780 IC50 135 nM Moderate DOI: 10.7270/Q2348QZ6 1