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BDBM50165694

E3L047186
Internal ID: BDB047186
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047186/BDB047186.sdf
Basic Properties
Compound ID
E3L047186
Internal ID
BDB047186
Molecular formula
C29H27F6N5O3
Molecular weight
607.555000
Exact mass
607.201809
XLogP
4.9168
TPSA
78.8700
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
43 / 5
Activity summary
Kd unknown 500.00000000 nM
2 activity record(s) imported
InChIKey
AQPOAKIXGJAWQW-UHFFFAOYSA-N
SMILES
O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1
Aliases
BDBM50165694 (preferred) [3-(4-Pyridin-2-ylpiperazine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone (source_name) BDBM50165694 (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:BDBM50165694 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165694 Open - 10.1016/j.bmcl.2016.03.078 PMID: 27080185
PubChem CID24823666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cnccc1C(F)(F)F)N1CCCC(Oc2ccc(C(F)(F)F)cc2)(C(=O)N2CCN(c3ccccn3)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047186/BDB047186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047186/BDB047186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047186/BDB047186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047186/BDB047186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047186/BDB047186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165694 IC50 2300 nM Low DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165694 Kd 500 nM Moderate DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1