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US10576064, Example I-76

E3L017996
Internal ID: BDB017996
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017996/BDB017996.sdf
Basic Properties
Compound ID
E3L017996
Internal ID
BDB017996
Molecular formula
C31H28Cl2FN3O4S
Molecular weight
628.553000
Exact mass
627.116161
XLogP
5.6145
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
WRBBCJRCHRHMFD-OVDFTCDZSA-N
SMILES
CS(=O)(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM431962 (preferred) US10576064, Example I-76 (source_name) BDBM431962 (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:BDBM431962 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431962 Open - 10.7270/Q2NC63KF
PubChem CID118636460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(N2CC[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017996/BDB017996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017996/BDB017996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017996/BDB017996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017996/BDB017996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017996/BDB017996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431962 IC50 42 nM High DOI: 10.7270/Q2NC63KF 1