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BDBM707012

E3L035064
Internal ID: BDB035064
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035064/BDB035064.sdf
Basic Properties
Compound ID
E3L035064
Internal ID
BDB035064
Molecular formula
C26H21N5O6S
Molecular weight
531.550000
Exact mass
531.121254
XLogP
3.3910
TPSA
141.6000
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 10.00000000 nM
1 activity record(s) imported
InChIKey
JNXPJKCFGFLTSV-UHFFFAOYSA-N
SMILES
COc1cc(C#Cc2cccnc2)cc(O)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM707012 (preferred) 2-hydroxy-6-methoxy-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-4-(2-pyridin-3-ylethynyl)benzenesulfonamide (source_name) BDBM707012 (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:BDBM707012 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707012 Open - 10.7270/Q2JD529G
PubChem CID167300971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#Cc2cccnc2)cc(O)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035064/BDB035064.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035064/BDB035064.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035064/BDB035064.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035064/BDB035064.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035064/BDB035064.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707012 IC50 <10 nM Very high DOI: 10.7270/Q2JD529G 1