< Back to small molecule database

BDBM50527325

E3L059336
Internal ID: BDB059336
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB059336/BDB059336.sdf
Basic Properties
Compound ID
E3L059336
Internal ID
BDB059336
Molecular formula
C16H14FN5O3S
Molecular weight
375.385000
Exact mass
375.080139
XLogP
1.3381
TPSA
105.9800
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 38.00000000 nM
3 activity record(s) imported
InChIKey
VOTAKFAKQLJZRE-UHFFFAOYSA-N
SMILES
Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
Aliases
BDBM50527325 (preferred) 2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-(2H-1,2,3-triazol-2-yl)benzohydrazide (source_name) BDBM50527325 (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:BDBM50527325 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50527325 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b02071 PMID: 32118427
PubChem CID135298649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-n2nccn2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059336/BDB059336.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059336/BDB059336.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059336/BDB059336.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059336/BDB059336.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059336/BDB059336.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527325 IC50 41 nM High DOI: 10.7270/Q25M68S8 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527325 IC50 38 nM High DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50527325 IC50 610 nM Moderate DOI: 10.1021/acs.jmedchem.9b02071
PMID: 32118427 		1