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BDBM43466

E3L002259
Internal ID: BDB002259
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002259/BDB002259.sdf
Basic Properties
Compound ID
E3L002259
Internal ID
BDB002259
Molecular formula
C13H10FN3S2
Molecular weight
291.376000
Exact mass
291.030018
XLogP
3.8208
TPSA
49.0400
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
WJMOSRXFIFJMFS-UHFFFAOYSA-N
SMILES
CSc1nsc(CC=Nc2ccc(F)cc2)c1C#N
Aliases
BDBM43466 (preferred) 5-[(E)-2-(4-fluoroanilino)vinyl]-3-(methylthio)isothiazole-4-carbonitrile (source_name) BDBM43466 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43466 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43466 Open - 10.7270/Q21J984Z
PubChem CID91896565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nsc(CC=Nc2ccc(F)cc2)c1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002259/BDB002259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002259/BDB002259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002259/BDB002259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002259/BDB002259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002259/BDB002259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43466 EC50 2400 nM Low DOI: 10.7270/Q21J984Z 1