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BDBM50001929

E3L043121
Internal ID: BDB043121
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043121/BDB043121.sdf
Basic Properties
Compound ID
E3L043121
Internal ID
BDB043121
Molecular formula
C36H38F6N4O5
Molecular weight
720.711000
Exact mass
720.274640
XLogP
6.4917
TPSA
84.4400
HBA / HBD
7 / 0
Rotatable bonds
11
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
QKOYVKQWXLFSPH-FJQKOURKSA-N
SMILES
C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
Aliases
BDBM50001929 (preferred) BDBM50001929 (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:BDBM50001929 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001929 Open - 10.1016/j.bmcl.2014.02.055; 10.1021/ml500019s PMID: 24656661; 24900882
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043121/BDB043121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043121/BDB043121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043121/BDB043121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043121/BDB043121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043121/BDB043121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001929 IC50 41 nM High DOI: 10.1021/ml500019s
PMID: 24900882 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001929 IC50 40 nM High DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1