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BDBM606394

E3L029788
Internal ID: BDB029788
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029788/BDB029788.sdf
Basic Properties
Compound ID
E3L029788
Internal ID
BDB029788
Molecular formula
C17H20ClFN4O4S
Molecular weight
430.889000
Exact mass
430.087782
XLogP
1.9640
TPSA
102.3200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
AQVCYDAJSNVDTF-UHFFFAOYSA-N
SMILES
Cc1ccn(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)n1
Aliases
BDBM606394 (preferred) 3-chloro-2-fluoro-5-(3-methylpyrazol-1-yl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (source_name) BDBM606394 (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:BDBM606394 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606394 Open - 10.7270/Q28G8QTD
PubChem CID168474162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccn(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029788/BDB029788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029788/BDB029788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029788/BDB029788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029788/BDB029788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029788/BDB029788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606394 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1