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US10544132, Example 27

E3L017868
Internal ID: BDB017868
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017868/BDB017868.sdf
Basic Properties
Compound ID
E3L017868
Internal ID
BDB017868
Molecular formula
C25H28N2O5
Molecular weight
436.508000
Exact mass
436.199822
XLogP
2.3759
TPSA
114.0200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
RGPOYMGRXRWDFL-BJKOFHAPSA-N
SMILES
C[C@](O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@]2(C)OCC1(CO)CC1
Aliases
BDBM427073 (preferred) US10544132, Example 27 (source_name) BDBM427073 (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:BDBM427073 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427073 Open - 10.7270/Q27H1N06
PubChem CID154732956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@](O)(CO)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@]2(C)OCC1(CO)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017868/BDB017868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017868/BDB017868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017868/BDB017868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017868/BDB017868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017868/BDB017868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427073 IC50 65 nM High DOI: 10.7270/Q27H1N06 1