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BDBM50527252

E3L059263
Internal ID: BDB059263
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059263/BDB059263.sdf
Basic Properties
Compound ID
E3L059263
Internal ID
BDB059263
Molecular formula
C18H17FN4O3S
Molecular weight
388.424000
Exact mass
388.100540
XLogP
2.2515
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 180.00000000 nM
2 activity record(s) imported
InChIKey
KXLOFNVLNYRBLP-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)n1
Aliases
BDBM50527252 (preferred) 3-(3,5-dimethylpyrazol-1-yl)-N'-(2-fluorophenyl)sulfonylbenzohydrazide (source_name) BDBM50527252 (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:BDBM50527252 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527252 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298781 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2cccc(C(=O)NNS(=O)(=O)c3ccccc3F)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059263/BDB059263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059263/BDB059263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059263/BDB059263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059263/BDB059263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059263/BDB059263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527252 IC50 331 nM Moderate DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527252 IC50 180 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1