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BDBM50165845

E3L047235
Internal ID: BDB047235
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047235/BDB047235.sdf
Basic Properties
Compound ID
E3L047235
Internal ID
BDB047235
Molecular formula
C34H35F6N3O3S
Molecular weight
679.727000
Exact mass
679.230332
XLogP
8.1250
TPSA
62.7400
HBA / HBD
5 / 0
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1981.00000000 nM
1 activity record(s) imported
InChIKey
TYHYQFBEKDBSDL-PPTMTGTBSA-N
SMILES
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1
Aliases
BDBM50165845 (preferred) [(2R,3S)-3-(4-phenylsulfanylpiperidine-1-carbonyl)-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (source_name) BDBM50165845 (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:BDBM50165845 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165845 Open - 10.1016/j.bmcl.2016.03.078 PMID: 27080185
PubChem CID127046265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Sc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047235/BDB047235.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047235/BDB047235.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047235/BDB047235.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047235/BDB047235.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047235/BDB047235.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165845 IC50 1981 nM Low DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1