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BDBM606637

E3L030022
Internal ID: BDB030022
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB030022/BDB030022.sdf
Basic Properties
Compound ID
E3L030022
Internal ID
BDB030022
Molecular formula
C22H28ClFN6O4S
Molecular weight
527.022000
Exact mass
526.156530
XLogP
2.3700
TPSA
116.6400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
NBSURBNKZAHXEP-UHFFFAOYSA-N
SMILES
CN1CCN(C2CCCC(CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)C1=O
Aliases
BDBM606637 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-[[3-(3-methyl-2-oxoimidazolidin-1-yl)cyclohexyl]methylsulfonyl]benzohydrazide (source_name) BDBM606637 (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:BDBM606637 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606637 Open - 10.7270/Q28G8QTD
PubChem CID168474385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C2CCCC(CS(=O)(=O)NNC(=O)c3cc(-c4cn(C)cn4)cc(Cl)c3F)C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030022/BDB030022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030022/BDB030022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030022/BDB030022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030022/BDB030022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030022/BDB030022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606637 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1