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US9079913, MI-519-15-me

E3L007456
Internal ID: BDB007456
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007456/BDB007456.sdf
Basic Properties
Compound ID
E3L007456
Internal ID
BDB007456
Molecular formula
C28H35ClFN3O4
Molecular weight
532.056000
Exact mass
531.230012
XLogP
3.4311
TPSA
101.9000
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 < 5000.00000000 nM
1 activity record(s) imported
InChIKey
UXISGYQRMSDIJD-CPESNJHYSA-N
SMILES
CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(F)ccc32)[C@H]1CC(C)(C)C
Aliases
BDBM170388 (preferred) US9079913, MI-519-15-me (source_name) BDBM170388 (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:BDBM170388 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170388 Open - 10.7270/Q2DF6Q0S
PubChem CID89770418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(F)ccc32)[C@H]1CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007456/BDB007456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007456/BDB007456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007456/BDB007456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007456/BDB007456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007456/BDB007456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170388 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 1