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US9593129, Example 129

E3L013323
Internal ID: BDB013323
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013323/BDB013323.sdf
Basic Properties
Compound ID
E3L013323
Internal ID
BDB013323
Molecular formula
C25H30Cl2N2O5S
Molecular weight
541.497000
Exact mass
540.125248
XLogP
4.8594
TPSA
103.7800
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1.00000000 nM
2 activity record(s) imported
InChIKey
XITAAXSCXPXQMN-PPWMJIOPSA-N
SMILES
CC[C@@H](CNS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM299453 (preferred) US9593129, Example 129 (source_name) BDBM299453 (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:BDBM299453 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299453 Open - 10.7270/Q20P1232
PubChem CID121336896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CNS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013323/BDB013323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013323/BDB013323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013323/BDB013323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013323/BDB013323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013323/BDB013323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299453 IC50 10 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299453 IC50 1 nM Very high DOI: 10.7270/Q20P1232 1