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BDBM606538

E3L029924
Internal ID: BDB029924
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029924/BDB029924.sdf
Basic Properties
Compound ID
E3L029924
Internal ID
BDB029924
Molecular formula
C17H20ClFN4O4S
Molecular weight
430.889000
Exact mass
430.087782
XLogP
2.6651
TPSA
109.2200
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 < 10000.00000000 nM
1 activity record(s) imported
InChIKey
RAUAAQPBNVUQFJ-UHFFFAOYSA-N
SMILES
CC1C=C(c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)N=N1
Aliases
BDBM606538 (preferred) 3-chloro-2-fluoro-5-(3-methyl-3H-pyrazol-5-yl)-N'-(oxan-4-ylmethylsulfonyl)benzohydrazide (source_name) BDBM606538 (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:BDBM606538 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606538 Open - 10.7270/Q28G8QTD
PubChem CID172636739 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1C=C(c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCOCC3)c2)N=N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029924/BDB029924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029924/BDB029924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029924/BDB029924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029924/BDB029924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029924/BDB029924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606538 IC50 <10000 nM Uncertain DOI: 10.7270/Q28G8QTD 1