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BDBM606407

E3L029800
Internal ID: BDB029800
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029800/BDB029800.sdf
Basic Properties
Compound ID
E3L029800
Internal ID
BDB029800
Molecular formula
C17H21ClFN5O3S
Molecular weight
429.905000
Exact mass
429.103766
XLogP
2.4191
TPSA
105.9800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
VQPKEICROINZCV-UHFFFAOYSA-N
SMILES
Cn1cc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)nn1
Aliases
BDBM606407 (preferred) 3-chloro-N'-(cyclohexylmethylsulfonyl)-2-fluoro-5-(1-methyltriazol-4-yl)benzohydrazide (source_name) BDBM606407 (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:BDBM606407 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606407 Open - 10.7270/Q28G8QTD
PubChem CID168474173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029800/BDB029800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029800/BDB029800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029800/BDB029800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029800/BDB029800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029800/BDB029800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606407 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1