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BDBM606429

E3L029822
Internal ID: BDB029822
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029822/BDB029822.sdf
Basic Properties
Compound ID
E3L029822
Internal ID
BDB029822
Molecular formula
C15H17ClFN5O4S
Molecular weight
417.850000
Exact mass
417.067381
XLogP
1.1114
TPSA
115.2100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
AKJQCUXYKBWTJO-UHFFFAOYSA-N
SMILES
Cc1ncn(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCOCC3)c2)n1
Aliases
BDBM606429 (preferred) 3-chloro-2-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)-N'-(oxan-4-ylsulfonyl)benzohydrazide (source_name) BDBM606429 (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:BDBM606429 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606429 Open - 10.7270/Q28G8QTD
PubChem CID168474195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncn(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)C3CCOCC3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029822/BDB029822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029822/BDB029822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029822/BDB029822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029822/BDB029822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029822/BDB029822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606429 IC50 30000 nM Low DOI: 10.7270/Q28G8QTD 1