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BDBM606539

E3L029925
Internal ID: BDB029925
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029925/BDB029925.sdf
Basic Properties
Compound ID
E3L029925
Internal ID
BDB029925
Molecular formula
C18H22ClFN6O3S2
Molecular weight
488.998000
Exact mass
488.086736
XLogP
1.2700
TPSA
108.3600
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
31 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
QSODPVXSCKOVGR-LLVKDONJSA-N
SMILES
CNC(=S)N1CC[C@@H](CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606539 (preferred) (3R)-3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]-N-methylpyrrolidine-1-carbothioamide (source_name) BDBM606539 (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:BDBM606539 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606539 Open - 10.7270/Q28G8QTD
PubChem CID168474297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=S)N1CC[C@@H](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/BDB029925/BDB029925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029925/BDB029925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029925/BDB029925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029925/BDB029925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029925/BDB029925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606539 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1