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BDBM43463

E3L002256
Internal ID: BDB002256
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002256/BDB002256.sdf
Basic Properties
Compound ID
E3L002256
Internal ID
BDB002256
Molecular formula
C17H16Cl2N2O4S
Molecular weight
415.298000
Exact mass
414.020783
XLogP
3.6329
TPSA
83.5100
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 2
Activity summary
EC50 unknown 540.00000000 nM
3 activity record(s) imported
InChIKey
SFXGKNBNDTZBEW-UHFFFAOYSA-N
SMILES
COc1ccc(C[S+]([O-])C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1
Aliases
BDBM43463 (preferred) 2,3-dichloro-3-[(4-methoxyphenyl)methylsulfinyl]-N-(6-methoxy-3-pyridinyl)prop-2-enamide (source_name) BDBM43463 (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:BDBM43463 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43463 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3755871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[S+]([O-])C(Cl)=C(Cl)C(=O)Nc2ccc(OC)nc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002256/BDB002256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002256/BDB002256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002256/BDB002256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002256/BDB002256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002256/BDB002256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43463 EC50 540 nM Moderate DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43463 EC50 3410 nM Low DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43463 EC50 560 nM Moderate DOI: 10.7270/Q21J984Z 1