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BDBM50001925

E3L043117
Internal ID: BDB043117
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043117/BDB043117.sdf
Basic Properties
Compound ID
E3L043117
Internal ID
BDB043117
Molecular formula
C37H34F6N4O4
Molecular weight
712.691000
Exact mass
712.248425
XLogP
6.9241
TPSA
75.2100
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
LSPICVFNSJPUEE-CYFIQEHSSA-N
SMILES
COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
Aliases
BDBM50001925 (preferred) [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (source_name) BDBM50001925 (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:BDBM50001925 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001925 Open - 10.1016/j.bmcl.2014.02.055 PMID: 24656661
PubChem CID90654512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043117/BDB043117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043117/BDB043117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043117/BDB043117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043117/BDB043117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043117/BDB043117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001925 IC50 3000 nM Low DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1