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BDBM50165717

E3L047209
Internal ID: BDB047209
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047209/BDB047209.sdf
Basic Properties
Compound ID
E3L047209
Internal ID
BDB047209
Molecular formula
C32H33F6N5O4
Molecular weight
665.635000
Exact mass
665.243674
XLogP
6.2017
TPSA
97.7500
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1065.00000000 nM
1 activity record(s) imported
InChIKey
WNNXGNXXEUBVDY-VIZCGCQYSA-N
SMILES
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cnccn2)CC1
Aliases
BDBM50165717 (preferred) [(2R,3S)-2-propyl-3-(4-pyrazin-2-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (source_name) BDBM50165717 (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:BDBM50165717 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165717 Open - 10.1016/j.bmcl.2016.03.078 PMID: 27080185
PubChem CID127045886 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(Oc2cnccn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047209/BDB047209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047209/BDB047209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047209/BDB047209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047209/BDB047209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047209/BDB047209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165717 IC50 1065 nM Low DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1