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US9593129, Example 264

E3L013342
Internal ID: BDB013342
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013342/BDB013342.sdf
Basic Properties
Compound ID
E3L013342
Internal ID
BDB013342
Molecular formula
C30H32Cl2N2O5S2
Molecular weight
635.635000
Exact mass
634.112969
XLogP
6.6924
TPSA
94.9900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
MYSLCGGRVCUZKN-GVOIKIMQSA-N
SMILES
CN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(=O)(=O)c1cccs1
Aliases
BDBM299587 (preferred) US9593129, Example 264 (source_name) BDBM299587 (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:BDBM299587 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299587 Open - 10.7270/Q20P1232
PubChem CID58573532 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(=O)(=O)c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013342/BDB013342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013342/BDB013342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013342/BDB013342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013342/BDB013342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013342/BDB013342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299587 IC50 0.3 nM Very high DOI: 10.7270/Q20P1232 1