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BDBM606754

E3L030138
Internal ID: BDB030138
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030138/BDB030138.sdf
Basic Properties
Compound ID
E3L030138
Internal ID
BDB030138
Molecular formula
C18H14ClF3N4O4S
Molecular weight
474.848000
Exact mass
474.037638
XLogP
2.7897
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
SANYGGUXJCFILY-UHFFFAOYSA-N
SMILES
COc1cc(F)c(S(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)c(F)c1
Aliases
BDBM606754 (preferred) 3-chloro-N'-(2,6-difluoro-4-methoxyphenyl)sulfonyl-2-fluoro-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606754 (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:BDBM606754 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606754 Open - 10.7270/Q28G8QTD
PubChem CID168474486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(F)c(S(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030138/BDB030138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030138/BDB030138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030138/BDB030138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030138/BDB030138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030138/BDB030138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606754 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1