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BDBM606431

E3L029824
Internal ID: BDB029824
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029824/BDB029824.sdf
Basic Properties
Compound ID
E3L029824
Internal ID
BDB029824
Molecular formula
C17H21ClFN5O3S
Molecular weight
429.905000
Exact mass
429.103766
XLogP
1.3955
TPSA
96.3300
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
UKRZHVFXPWHHFH-UHFFFAOYSA-N
SMILES
CN1CCC(CS(=O)(=O)NNC(=O)c2cc(-c3cn(C)cn3)cc(Cl)c2F)C1
Aliases
BDBM606431 (preferred) 3-chloro-2-fluoro-5-(1-methylimidazol-4-yl)-N'-[(1-methylpyrrolidin-3-yl)methylsulfonyl]benzohydrazide (source_name) BDBM606431 (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:BDBM606431 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606431 Open - 10.7270/Q28G8QTD
PubChem CID168474197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(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/BDB029824/BDB029824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029824/BDB029824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029824/BDB029824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029824/BDB029824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029824/BDB029824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606431 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1