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BDBM707013

E3L035065
Internal ID: BDB035065
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035065/BDB035065.sdf
Basic Properties
Compound ID
E3L035065
Internal ID
BDB035065
Molecular formula
C30H33N5O8S
Molecular weight
623.688000
Exact mass
623.204984
XLogP
4.1176
TPSA
147.2500
HBA / HBD
10 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
VOOOHQFAKGZVSP-UHFFFAOYSA-N
SMILES
COc1cc(C#CC2CN(C(=O)OC(C)(C)C)C2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12
Aliases
BDBM707013 (preferred) Tert-butyl 3-[2-[3,5-dimethoxy-4-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]sulfamoyl]phenyl]ethynyl]azetidine-1-carboxylate (source_name) BDBM707013 (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:BDBM707013 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707013 Open - 10.7270/Q2JD529G
PubChem CID167300946 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#CC2CN(C(=O)OC(C)(C)C)C2)cc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)cc(OC)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035065/BDB035065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035065/BDB035065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035065/BDB035065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035065/BDB035065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035065/BDB035065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM707013 IC50 <5 nM Very high DOI: 10.7270/Q2JD529G 1