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BDBM43387

E3L002180
Internal ID: BDB002180
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002180/BDB002180.sdf
Basic Properties
Compound ID
E3L002180
Internal ID
BDB002180
Molecular formula
C14H15NO2S
Molecular weight
261.346000
Exact mass
261.082350
XLogP
4.0497
TPSA
35.1400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
EC50 unknown 1200.00000000 nM
3 activity record(s) imported
InChIKey
MFSKFEMERYYCSZ-UHFFFAOYSA-N
SMILES
CC(C)CC(=O)C=Cn1c(=S)oc2ccccc21
Aliases
BDBM43387 (preferred) 1-Hexen-3-one, 5-methyl-1-(2-thioxo-3(2H)-benzoxazolyl)- (source_name) BDBM43387 (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:BDBM43387 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43387 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3093017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(=O)C=Cn1c(=S)oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002180/BDB002180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002180/BDB002180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002180/BDB002180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002180/BDB002180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002180/BDB002180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43387 EC50 4790 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43387 EC50 2530 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43387 EC50 1200 nM Low DOI: 10.7270/Q21J984Z 1