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US10576064, Example I-231

E3L018039
Internal ID: BDB018039
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018039/BDB018039.sdf
Basic Properties
Compound ID
E3L018039
Internal ID
BDB018039
Molecular formula
C31H24Cl2FN3O5
Molecular weight
608.453000
Exact mass
607.107704
XLogP
5.0882
TPSA
107.0200
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
IQCYUNAJDGBXQO-TXHDDHBJSA-N
SMILES
O=C(O)C(=O)c1ccc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)cc1
Aliases
BDBM432012 (preferred) US10576064, Example I-231 (source_name) BDBM432012 (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:BDBM432012 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432012 Open - 10.7270/Q2NC63KF
PubChem CID118636538 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(=O)c1ccc(N2C[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/BDB018039/BDB018039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018039/BDB018039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018039/BDB018039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018039/BDB018039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018039/BDB018039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432012 IC50 12 nM High DOI: 10.7270/Q2NC63KF 1