< Back to small molecule database

BDBM606562

E3L029947
Internal ID: BDB029947
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029947/BDB029947.sdf
Basic Properties
Compound ID
E3L029947
Internal ID
BDB029947
Molecular formula
C22H29ClFN5O4S
Molecular weight
514.023000
Exact mass
513.161281
XLogP
2.7748
TPSA
122.1900
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
GAIDIYBEKKVLAE-UHFFFAOYSA-N
SMILES
CC(C)C(=O)NC1CCCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606562 (preferred) N-[3-[[[3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)benzoyl]amino]sulfamoylmethyl]cyclohexyl]-2-methylpropanamide (source_name) BDBM606562 (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:BDBM606562 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606562 Open - 10.7270/Q28G8QTD
PubChem CID168474316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)NC1CCCC(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/BDB029947/BDB029947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029947/BDB029947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029947/BDB029947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029947/BDB029947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029947/BDB029947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606562 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1