< Back to small molecule database

US9593129, Example 288

E3L013363
Internal ID: BDB013363
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013363/BDB013363.sdf
Basic Properties
Compound ID
E3L013363
Internal ID
BDB013363
Molecular formula
C31H33Cl2N3O5S
Molecular weight
630.594000
Exact mass
629.151798
XLogP
6.1714
TPSA
107.8800
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
HOSMBXODNJOPEP-URKFCYRUSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(c2ccccn2)S(C)(=O)=O)C2CC2)C1=O
Aliases
BDBM299610 (preferred) US9593129, Example 288 (source_name) BDBM299610 (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:BDBM299610 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299610 Open - 10.7270/Q20P1232
PubChem CID67998842 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](CN(c2ccccn2)S(C)(=O)=O)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013363/BDB013363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013363/BDB013363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013363/BDB013363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013363/BDB013363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013363/BDB013363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299610 IC50 14 nM High DOI: 10.7270/Q20P1232 1