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BDBM50001919

E3L043112
Internal ID: BDB043112
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043112/BDB043112.sdf
Basic Properties
Compound ID
E3L043112
Internal ID
BDB043112
Molecular formula
C31H30F6N4O4
Molecular weight
636.593000
Exact mass
636.217125
XLogP
5.5304
TPSA
75.2100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
PZSVOCNSQBDEGM-LJAQVGFWSA-N
SMILES
COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
Aliases
BDBM50001919 (preferred) [(3S)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (source_name) BDBM50001919 (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:BDBM50001919 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001919 Open - 10.1016/j.bmcl.2014.02.055 PMID: 24656661
PubChem CID90654509 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)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043112/BDB043112.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043112/BDB043112.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043112/BDB043112.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043112/BDB043112.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043112/BDB043112.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001919 IC50 600 nM Moderate DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1