< Back to small molecule database

BDBM50527306

E3L059317
Internal ID: BDB059317
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059317/BDB059317.sdf
Basic Properties
Compound ID
E3L059317
Internal ID
BDB059317
Molecular formula
C16H13FN2O4S
Molecular weight
348.355000
Exact mass
348.058006
XLogP
1.4610
TPSA
84.5000
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 2
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
YCEPUJYMLOXFIV-UHFFFAOYSA-N
SMILES
C#CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1
Aliases
BDBM50527306 (preferred) N'-(benzenesulfonyl)-2-fluoro-5-prop-2-ynoxybenzohydrazide (source_name) BDBM50527306 (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:BDBM50527306 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527306 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1ccc(F)c(C(=O)NNS(=O)(=O)c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059317/BDB059317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059317/BDB059317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059317/BDB059317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059317/BDB059317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059317/BDB059317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527306 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527306 IC50 151 nM Moderate DOI: 10.7270/Q25M68S8 1