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BDBM50518791

E3L058838
Internal ID: BDB058838
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB058838/BDB058838.sdf
Basic Properties
Compound ID
E3L058838
Internal ID
BDB058838
Molecular formula
C18H15FN2O3S
Molecular weight
358.394000
Exact mass
358.078742
XLogP
2.9106
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 120.00000000 nM
3 activity record(s) imported
InChIKey
DILVLVXPRQTRMP-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F
Aliases
BDBM50518791 (preferred) 2-fluoro-3-methyl-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide (source_name) BDBM50518791 (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:BDBM50518791 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50518791 Open - 10.7270/Q25M68S8; 10.1021/acs.jmedchem.9b00665 PMID: 31256587
PubChem CID135298550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058838/BDB058838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058838/BDB058838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058838/BDB058838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058838/BDB058838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058838/BDB058838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518791 IC50 1300 nM Low DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518791 IC50 120 nM Moderate DOI: 10.1021/acs.jmedchem.9b00665
PMID: 31256587 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50518791 IC50 195 nM Moderate DOI: 10.7270/Q25M68S8 1