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BDBM606360

E3L029757
Internal ID: BDB029757
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029757/BDB029757.sdf
Basic Properties
Compound ID
E3L029757
Internal ID
BDB029757
Molecular formula
C16H16Cl3FN4O4S
Molecular weight
485.752000
Exact mass
483.994187
XLogP
2.9296
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
QZCOGXYXDRRAAQ-UHFFFAOYSA-N
SMILES
Cn1c(Cl)nc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCOCC3)c2)c1Cl
Aliases
BDBM606360 (preferred) 3-chloro-5-(2,5-dichloro-1-methylimidazol-4-yl)-2-fluoro-N'-(oxan-4-ylsulfonyl)benzohydrazide (source_name) BDBM606360 (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:BDBM606360 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606360 Open - 10.7270/Q28G8QTD
PubChem CID168474129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(Cl)nc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCOCC3)c2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029757/BDB029757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029757/BDB029757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029757/BDB029757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029757/BDB029757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029757/BDB029757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606360 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1