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US9593129, Example 414

E3L013369
Internal ID: BDB013369
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013369/BDB013369.sdf
Basic Properties
Compound ID
E3L013369
Internal ID
BDB013369
Molecular formula
C28H32Cl2N2O5S
Molecular weight
579.546000
Exact mass
578.140898
XLogP
5.3441
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
NYKRRIQBYZLKHH-LGZULEKGSA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@]2(C[C@H](c3cccc(Cl)c3)C1c1ccc(Cl)cc1)C[C@H]2C(=O)O
Aliases
BDBM299724 (preferred) US9593129, Example 414 (source_name) BDBM299724 (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:BDBM299724 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299724 Open - 10.7270/Q20P1232
PubChem CID121336950 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@]2(C[C@H](c3cccc(Cl)c3)C1c1ccc(Cl)cc1)C[C@H]2C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013369/BDB013369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013369/BDB013369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013369/BDB013369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013369/BDB013369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013369/BDB013369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299724 IC50 24 nM High DOI: 10.7270/Q20P1232 1