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BDBM41591

E3L002102
Internal ID: BDB002102
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002102/BDB002102.sdf
Basic Properties
Compound ID
E3L002102
Internal ID
BDB002102
Molecular formula
C17H16Cl2N2O3S
Molecular weight
399.299000
Exact mass
398.025869
XLogP
3.9327
TPSA
74.2800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 840.00000000 nM
3 activity record(s) imported
InChIKey
UKBGNIASULYWLD-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)C(Cl)=C(Cl)[S+]([O-])Cc2ccc(C)cc2)cn1
Aliases
BDBM41591 (preferred) 2,3-dichloro-N-(6-methoxy-3-pyridinyl)-3-[(4-methylphenyl)methylsulfinyl]prop-2-enamide (source_name) BDBM41591 (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:BDBM41591 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM41591 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3767974 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(C)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002102/BDB002102.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002102/BDB002102.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002102/BDB002102.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002102/BDB002102.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002102/BDB002102.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM41591 EC50 840 nM Moderate DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM41591 EC50 1730 nM Low DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM41591 EC50 960 nM Moderate DOI: 10.7270/Q21J984Z 1