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BDBM606648

E3L030033
Internal ID: BDB030033
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030033/BDB030033.sdf
Basic Properties
Compound ID
E3L030033
Internal ID
BDB030033
Molecular formula
C22H30ClFN6O4S
Molecular weight
529.038000
Exact mass
528.172180
XLogP
2.6160
TPSA
116.6400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
SZSYJSBAFLYXEY-UHFFFAOYSA-N
SMILES
CN(C)C(=O)N(C)C1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606648 (preferred) 1-[3-[[[3-Chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]cyclohexyl]-1,3,3-trimethylurea (source_name) BDBM606648 (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:BDBM606648 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606648 Open - 10.7270/Q28G8QTD
PubChem CID168474396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)N(C)C1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030033/BDB030033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030033/BDB030033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030033/BDB030033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030033/BDB030033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030033/BDB030033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606648 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1