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BDBM50001920

E3L043113
Internal ID: BDB043113
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043113/BDB043113.sdf
Basic Properties
Compound ID
E3L043113
Internal ID
BDB043113
Molecular formula
C33H34F6N4O5
Molecular weight
680.646000
Exact mass
680.243340
XLogP
5.5470
TPSA
84.4400
HBA / HBD
7 / 0
Rotatable bonds
9
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 169.00000000 nM
2 activity record(s) imported
InChIKey
CRIWMVCCGZFDSF-HKBQPEDESA-N
SMILES
COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
Aliases
BDBM50001920 (preferred) [(3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone (source_name) BDBM50001920 (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:BDBM50001920 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001920 Open - 10.1016/j.bmcl.2014.02.055; 10.1021/ml500019s PMID: 24656661; 24900882
PubChem CID90654510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccccc1N1CCN(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/BDB043113/BDB043113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043113/BDB043113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043113/BDB043113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043113/BDB043113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043113/BDB043113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001920 IC50 169 nM Moderate DOI: 10.1021/ml500019s
PMID: 24900882 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001920 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1