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US10576064, Example I-84

E3L018000
Internal ID: BDB018000
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB018000/BDB018000.sdf
Basic Properties
Compound ID
E3L018000
Internal ID
BDB018000
Molecular formula
C33H29Cl2F2N3O4
Molecular weight
640.514000
Exact mass
639.150318
XLogP
6.3827
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 1176.00000000 nM
1 activity record(s) imported
InChIKey
URTZYKDJGHBLLA-NCFJUCFHSA-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)c(F)c1
Aliases
BDBM431967 (preferred) US10576064, Example I-84 (source_name) BDBM431967 (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:BDBM431967 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM431967 Open - 10.7270/Q2NC63KF
PubChem CID118636463 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)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018000/BDB018000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018000/BDB018000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018000/BDB018000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018000/BDB018000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018000/BDB018000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM431967 IC50 1176 nM Low DOI: 10.7270/Q2NC63KF 1