< Back to small molecule database

US9593129, Example 206

E3L013338
Internal ID: BDB013338
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013338/BDB013338.sdf
Basic Properties
Compound ID
E3L013338
Internal ID
BDB013338
Molecular formula
C28H35Cl2NO5S
Molecular weight
568.563000
Exact mass
567.161300
XLogP
6.5235
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
RLJDCMYNRQJMNH-ONRXEWETSA-N
SMILES
CC[C@@H](CCS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299529 (preferred) US9593129, Example 206 (source_name) BDBM299529 (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:BDBM299529 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299529 Open - 10.7270/Q20P1232
PubChem CID58573226 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CCS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013338/BDB013338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013338/BDB013338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013338/BDB013338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013338/BDB013338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013338/BDB013338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299529 IC50 10 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299529 IC50 3 nM Very high DOI: 10.7270/Q20P1232 1