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BDBM43427

E3L002220
Internal ID: BDB002220
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002220/BDB002220.sdf
Basic Properties
Compound ID
E3L002220
Internal ID
BDB002220
Molecular formula
C14H11NO3S
Molecular weight
273.313000
Exact mass
273.045964
XLogP
2.9090
TPSA
63.2300
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
EC50 unknown 11140.00000000 nM
2 activity record(s) imported
InChIKey
OUQLNLLIMKLHQP-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1
Aliases
BDBM43427 (preferred) 6-(2-methoxyphenyl)-4-(methylsulfanyl)-2-oxo-2H-pyran-3-carbonitrile (source_name) BDBM43427 (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:BDBM43427 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43427 Open - 10.7270/Q21J984Z; 10.7270/Q2G73C3D
PubChem CID902188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002220/BDB002220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002220/BDB002220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002220/BDB002220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002220/BDB002220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002220/BDB002220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43427 EC50 11140 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43427 EC50 16860 nM Low DOI: 10.7270/Q2G73C3D 1