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BDBM606837

E3L030220
Internal ID: BDB030220
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030220/BDB030220.sdf
Basic Properties
Compound ID
E3L030220
Internal ID
BDB030220
Molecular formula
C26H33ClFN3O5S
Molecular weight
554.084000
Exact mass
553.181348
XLogP
5.0559
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
WHACWTWCWNHGND-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)c2)c1
Aliases
BDBM606837 (preferred) Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azepane-1-carboxylate (source_name) BDBM606837 (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:BDBM606837 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606837 Open - 10.7270/Q28G8QTD
PubChem CID167076559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCN(C(=O)OC(C)(C)C)C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030220/BDB030220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030220/BDB030220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030220/BDB030220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030220/BDB030220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030220/BDB030220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606837 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1