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BDBM50020150

E3L044027
Internal ID: BDB044027
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044027/BDB044027.sdf
Basic Properties
Compound ID
E3L044027
Internal ID
BDB044027
Molecular formula
C36H40F6N4O7
Molecular weight
754.725000
Exact mass
754.280119
XLogP
4.6589
TPSA
124.9000
HBA / HBD
9 / 2
Rotatable bonds
12
Heavy atoms / rings
53 / 5
Activity summary
IC50 unknown 24.00000000 nM
2 activity record(s) imported
InChIKey
VIVLZPBBGBMFDQ-UJJIYMDQSA-N
SMILES
COCCOc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CC(O)CO)CC1
Aliases
BDBM50020150 (preferred) BDBM50020150 (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:BDBM50020150 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50020150 Open - 10.1021/ml500019s PMID: 24900882
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)[C@@H]2CC(O)CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044027/BDB044027.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044027/BDB044027.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044027/BDB044027.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044027/BDB044027.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044027/BDB044027.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50020150 IC50 24 nM High DOI: 10.1021/ml500019s
PMID: 24900882 		2 source records