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US9593129, Example 287

E3L013362
Internal ID: BDB013362
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013362/BDB013362.sdf
Basic Properties
Compound ID
E3L013362
Internal ID
BDB013362
Molecular formula
C31H33Cl2N3O5S
Molecular weight
630.594000
Exact mass
629.151798
XLogP
5.8248
TPSA
116.6700
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
RWUPMJSITUMDJR-WNNCOPHBSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)Cc2cccnc2)C2CC2)C1=O
Aliases
BDBM299609 (preferred) US9593129, Example 287 (source_name) BDBM299609 (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:BDBM299609 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299609 Open - 10.7270/Q20P1232
PubChem CID67998840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CNS(=O)(=O)Cc2cccnc2)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013362/BDB013362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013362/BDB013362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013362/BDB013362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013362/BDB013362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013362/BDB013362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299609 IC50 0.3 nM Very high DOI: 10.7270/Q20P1232 1