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US9593129, Example 280

E3L013355
Internal ID: BDB013355
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013355/BDB013355.sdf
Basic Properties
Compound ID
E3L013355
Internal ID
BDB013355
Molecular formula
C32H34Cl2N2O5S
Molecular weight
629.606000
Exact mass
628.156549
XLogP
6.7764
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.60000000 nM
1 activity record(s) imported
InChIKey
NEAMOKMYWTWXQD-BGYXWISYSA-N
SMILES
C[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2)S(C)(=O)=O)C2CC2)C1=O
Aliases
BDBM299602 (preferred) US9593129, Example 280 (source_name) BDBM299602 (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:BDBM299602 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299602 Open - 10.7270/Q20P1232
PubChem CID117877035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2)S(C)(=O)=O)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013355/BDB013355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013355/BDB013355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013355/BDB013355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013355/BDB013355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013355/BDB013355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299602 IC50 0.6 nM Very high DOI: 10.7270/Q20P1232 1