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US10576064, Example I-258

E3L018054
Internal ID: BDB018054
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018054/BDB018054.sdf
Basic Properties
Compound ID
E3L018054
Internal ID
BDB018054
Molecular formula
C31H26Cl2FN3O5
Molecular weight
610.469000
Exact mass
609.123355
XLogP
5.5277
TPSA
99.1800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
LHGJVNBEMDMBEK-BQNOKLPLSA-N
SMILES
COc1cc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)ccc1C(=O)O
Aliases
BDBM432028 (preferred) US10576064, Example I-258 (source_name) BDBM432028 (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:BDBM432028 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM432028 Open - 10.7270/Q2NC63KF
PubChem CID118636559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018054/BDB018054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018054/BDB018054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018054/BDB018054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018054/BDB018054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018054/BDB018054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM432028 IC50 4 nM Very high DOI: 10.7270/Q2NC63KF 1