< Back to small molecule database

BDBM50020149

E3L044026
Internal ID: BDB044026
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044026/BDB044026.sdf
Basic Properties
Compound ID
E3L044026
Internal ID
BDB044026
Molecular formula
C36H40F6N4O5
Molecular weight
722.727000
Exact mass
722.290290
XLogP
6.7157
TPSA
84.4400
HBA / HBD
7 / 0
Rotatable bonds
11
Heavy atoms / rings
51 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
WAKAOKPIMUQSES-FJQKOURKSA-N
SMILES
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OCCOC)CC1
Aliases
BDBM50020149 (preferred) BDBM50020149 (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:BDBM50020149 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020149 Open - 10.1021/ml500019s PMID: 24900882
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)N1CCN(c2ccccc2OCCOC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044026/BDB044026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044026/BDB044026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044026/BDB044026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044026/BDB044026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044026/BDB044026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020149 IC50 24 nM High DOI: 10.1021/ml500019s
PMID: 24900882 		1