< Back to small molecule database

BDBM50527249

E3L059260
Internal ID: BDB059260
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059260/BDB059260.sdf
Basic Properties
Compound ID
E3L059260
Internal ID
BDB059260
Molecular formula
C18H17FN4O4S
Molecular weight
404.423000
Exact mass
404.095454
XLogP
1.9517
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 203.00000000 nM
2 activity record(s) imported
InChIKey
ZTYXFFVRKIXGPA-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2ccc(C)n2)c1
Aliases
BDBM50527249 (preferred) N'-(2-fluorophenyl)sulfonyl-3-methoxy-5-(3-methylpyrazol-1-yl)benzohydrazide (source_name) BDBM50527249 (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:BDBM50527249 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527249 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NNS(=O)(=O)c2ccccc2F)cc(-n2ccc(C)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059260/BDB059260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059260/BDB059260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059260/BDB059260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059260/BDB059260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059260/BDB059260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527249 IC50 203 nM Moderate DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527249 IC50 203 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1