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BDBM50165695

E3L047187
Internal ID: BDB047187
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB047187/BDB047187.sdf
Basic Properties
Compound ID
E3L047187
Internal ID
BDB047187
Molecular formula
C34H34F6N4O6
Molecular weight
708.656000
Exact mass
708.238254
XLogP
6.5049
TPSA
122.1600
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
XIEKMGSSUSEMGG-ZUKKLESISA-N
SMILES
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
Aliases
BDBM50165695 (preferred) BDBM50165695 (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:BDBM50165695 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165695 Open - 10.1016/j.bmcl.2016.03.078 PMID: 27080185
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(Oc2cccc(C(=O)O)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047187/BDB047187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047187/BDB047187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047187/BDB047187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047187/BDB047187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047187/BDB047187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50165695 IC50 42 nM High DOI: 10.1016/j.bmcl.2016.03.078
PMID: 27080185 		1