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BDBM606379

E3L029776
Internal ID: BDB029776
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029776/BDB029776.sdf
Basic Properties
Compound ID
E3L029776
Internal ID
BDB029776
Molecular formula
C18H22ClFN4O4S
Molecular weight
444.916000
Exact mass
444.103432
XLogP
2.1788
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NPESAMDJLNHGCH-UHFFFAOYSA-N
SMILES
Cc1ncc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)n1C
Aliases
BDBM606379 (preferred) 3-chloro-5-(2,3-dimethylimidazol-4-yl)-2-fluoro-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (source_name) BDBM606379 (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:BDBM606379 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606379 Open - 10.7270/Q28G8QTD
PubChem CID168474148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029776/BDB029776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029776/BDB029776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029776/BDB029776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029776/BDB029776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029776/BDB029776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606379 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1