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US10576064, Example I-71

E3L017993
Internal ID: BDB017993
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017993/BDB017993.sdf
Basic Properties
Compound ID
E3L017993
Internal ID
BDB017993
Molecular formula
C37H32Cl2FN3O5
Molecular weight
688.583000
Exact mass
687.170305
XLogP
7.1865
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
48 / 7
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
VGSXOTBOORJFRS-AWYYSMRRSA-N
SMILES
CCOc1cccc(CN2[C@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM431959 (preferred) US10576064, Example I-71 (source_name) BDBM431959 (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:BDBM431959 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431959 Open - 10.7270/Q2NC63KF
PubChem CID118636457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3CCN(c4ccc(C(=O)OC)cc4)C(=O)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017993/BDB017993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017993/BDB017993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017993/BDB017993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017993/BDB017993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017993/BDB017993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431959 IC50 68 nM High DOI: 10.7270/Q2NC63KF 1