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BDBM43465

E3L002258
Internal ID: BDB002258
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002258/BDB002258.sdf
Basic Properties
Compound ID
E3L002258
Internal ID
BDB002258
Molecular formula
C16H13Cl3N2O3S
Molecular weight
419.717000
Exact mass
417.971246
XLogP
4.2777
TPSA
74.2800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 460.00000000 nM
3 activity record(s) imported
InChIKey
YHPGXJXWMDNSDU-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)C(Cl)=C(Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1
Aliases
BDBM43465 (preferred) 2,3-dichloro-3-[(4-chlorophenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (source_name) BDBM43465 (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:BDBM43465 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43465 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3709819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)C(Cl)=C(Cl)[S+]([O-])Cc2ccc(Cl)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002258/BDB002258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002258/BDB002258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002258/BDB002258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002258/BDB002258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002258/BDB002258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43465 EC50 890 nM Moderate DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43465 EC50 620 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43465 EC50 460 nM Moderate DOI: 10.7270/Q2KW5DG0 1