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BDBM50627885

E3L064055
Internal ID: BDB064055
Activity data available Local docking-ready structure
Dock with Q96L73
Structure
/e3_file/ligand_db/generated/BDB064055/BDB064055.sdf
Basic Properties
Compound ID
E3L064055
Internal ID
BDB064055
Molecular formula
C8H5N3OS2
Molecular weight
223.282000
Exact mass
222.987404
XLogP
2.1573
TPSA
82.9300
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
14 / 2
Activity summary
IC50 < 20000.00000000 nM
1 activity record(s) imported
InChIKey
SYJJJKLCCXFULV-UHFFFAOYSA-N
SMILES
N#CSc1cc(O)c2nc(N)sc2c1
Aliases
BDBM50627885 (preferred) [(2-Amino-4-hydroxy-1,3-benzothiazol-6-yl)sulfanyl]formonitrile (source_name) BDBM50627885 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96L73 NSD1;ARA267;KMT3B
Histone-lysine N-methyltransferase, H3 lysine-36 specific		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50627885 medium
; target=Histone-lysine N-methyltransferase, H3 lysine-36 specific
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50627885 Open - 10.1021/acs.jmedchem.3c00948 PMID: 37578463
PubChem CID138721391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CSc1cc(O)c2nc(N)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064055/BDB064055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064055/BDB064055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064055/BDB064055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064055/BDB064055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064055/BDB064055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone-lysine N-methyltransferase, H3 lysine-36 specific
Q96L73
E3 ligase component 		BindingDB:BDBM50627885 IC50 <20000 nM Uncertain DOI: 10.1021/acs.jmedchem.3c00948
PMID: 37578463 		1