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BDBM606789

E3L030173
Internal ID: BDB030173
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030173/BDB030173.sdf
Basic Properties
Compound ID
E3L030173
Internal ID
BDB030173
Molecular formula
C25H22ClFN4O5S
Molecular weight
544.992000
Exact mass
544.098347
XLogP
4.0905
TPSA
111.5500
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
GJPOBNKWDRWHBU-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)cc1OCc1ccccc1
Aliases
BDBM606789 (preferred) 3-chloro-2-fluoro-N'-(4-methoxy-3-phenylmethoxyphenyl)sulfonyl-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606789 (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:BDBM606789 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606789 Open - 10.7270/Q28G8QTD
PubChem CID168474518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)cc1OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030173/BDB030173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030173/BDB030173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030173/BDB030173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030173/BDB030173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030173/BDB030173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606789 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1