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BDBM50165706

E3L047198
Internal ID: BDB047198
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047198/BDB047198.sdf
Basic Properties
Compound ID
E3L047198
Internal ID
BDB047198
Molecular formula
C34H33F6N5O4
Molecular weight
689.657000
Exact mass
689.243674
XLogP
6.6784
TPSA
108.6500
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 2399.00000000 nM
1 activity record(s) imported
InChIKey
MEKFLEITCCMIQT-NSJVFKKDSA-N
SMILES
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ncccc2C#N)CC1
Aliases
BDBM50165706 (preferred) 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-3-carbonitrile (source_name) BDBM50165706 (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:BDBM50165706 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165706 Open - 10.1016/j.bmcl.2016.03.078 PMID: 27080185
PubChem CID127046502 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(Oc2ncccc2C#N)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047198/BDB047198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047198/BDB047198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047198/BDB047198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047198/BDB047198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047198/BDB047198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165706 IC50 2399 nM Low DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1