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BDBM722765

E3L035966
Internal ID: BDB035966
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035966/BDB035966.sdf
Basic Properties
Compound ID
E3L035966
Internal ID
BDB035966
Molecular formula
C22H20N4O7S
Molecular weight
484.490000
Exact mass
484.105270
XLogP
2.6035
TPSA
134.7800
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
FGIQGMSMIIKCOM-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCC4)c1
Aliases
BDBM722765 (preferred) Methyl 4-methoxy-3-[[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]sulfamoyl]benzoate (source_name) BDBM722765 (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:BDBM722765 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722765 Open - 10.7270/Q2348QZ6
PubChem CID168942527 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2noc3cc(Cn4cccn4)c4c(c23)OCC4)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035966/BDB035966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035966/BDB035966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035966/BDB035966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035966/BDB035966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035966/BDB035966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722765 IC50 27 nM High DOI: 10.7270/Q2348QZ6 1