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BDBM707008

E3L035060
Internal ID: BDB035060
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035060/BDB035060.sdf
Basic Properties
Compound ID
E3L035060
Internal ID
BDB035060
Molecular formula
C22H20N4O5S
Molecular weight
452.492000
Exact mass
452.115441
XLogP
3.2620
TPSA
108.4800
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
FMLMHVAEIOSYDV-UHFFFAOYSA-N
SMILES
CC#Cc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c1
Aliases
BDBM707008 (preferred) 2-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-5-prop-1-ynylbenzenesulfonamide (source_name) BDBM707008 (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:BDBM707008 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707008 Open - 10.7270/Q2JD529G
PubChem CID167300926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#Cc1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)cc(OC)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035060/BDB035060.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035060/BDB035060.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035060/BDB035060.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035060/BDB035060.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035060/BDB035060.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707008 IC50 <20 nM High DOI: 10.7270/Q2JD529G 1