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BDBM50001926

E3L043118
Internal ID: BDB043118
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043118/BDB043118.sdf
Basic Properties
Compound ID
E3L043118
Internal ID
BDB043118
Molecular formula
C39H37F7N4O5
Molecular weight
774.734000
Exact mass
774.265218
XLogP
7.0798
TPSA
84.4400
HBA / HBD
7 / 0
Rotatable bonds
10
Heavy atoms / rings
55 / 6
Activity summary
IC50 unknown 3900.00000000 nM
1 activity record(s) imported
InChIKey
QEYGBTXOAOKISI-DWEWYUIOSA-N
SMILES
COCCOc1ccccc1N1CCN(C(=O)[C@@]2(Oc3ccc(C(F)(F)F)cc3)CN(C(=O)c3cnccc3C(F)(F)F)CC[C@H]2c2ccc(F)cc2)CC1
Aliases
BDBM50001926 (preferred) BDBM50001926 (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:BDBM50001926 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50001926 Open - 10.1016/j.bmcl.2014.02.055 PMID: 24656661
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)CN(C(=O)c3cnccc3C(F)(F)F)CC[C@H]2c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043118/BDB043118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043118/BDB043118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043118/BDB043118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043118/BDB043118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043118/BDB043118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50001926 IC50 3900 nM Low DOI: 10.1016/j.bmcl.2014.02.055
PMID: 24656661 		1