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US10576064, Example I-69

E3L017992
Internal ID: BDB017992
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017992/BDB017992.sdf
Basic Properties
Compound ID
E3L017992
Internal ID
BDB017992
Molecular formula
C33H30Cl2FN3O4
Molecular weight
622.524000
Exact mass
621.159740
XLogP
6.2436
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 447.00000000 nM
1 activity record(s) imported
InChIKey
OYOQFNJTEDMLIV-YFNQUQPFSA-N
SMILES
COC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)cc1
Aliases
BDBM431958 (preferred) US10576064, Example I-69 (source_name) BDBM431958 (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:BDBM431958 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431958 Open - 10.7270/Q2NC63KF
PubChem CID118636456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017992/BDB017992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017992/BDB017992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017992/BDB017992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017992/BDB017992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017992/BDB017992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431958 IC50 447 nM Moderate DOI: 10.7270/Q2NC63KF 1