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BDBM722761

E3L035962
Internal ID: BDB035962
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB035962/BDB035962.sdf
Basic Properties
Compound ID
E3L035962
Internal ID
BDB035962
Molecular formula
C25H21N5O5S
Molecular weight
503.540000
Exact mass
503.126340
XLogP
3.7823
TPSA
121.3700
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
CQQRNSYMGJYVEV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3)c1ccccc1OCc1ccccn1
Aliases
BDBM722761 (preferred) N-[4-(pyrazol-1-ylmethyl)-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-yl]-2-(pyridin-2-ylmethoxy)benzenesulfonamide (source_name) BDBM722761 (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:BDBM722761 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM722761 Open - 10.7270/Q2348QZ6
PubChem CID168942525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1noc2cc(Cn3cccn3)c3c(c12)OCC3)c1ccccc1OCc1ccccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035962/BDB035962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035962/BDB035962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035962/BDB035962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035962/BDB035962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035962/BDB035962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM722761 IC50 32 nM High DOI: 10.7270/Q2348QZ6 1