< Back to small molecule database

US11407721, Example 63

E3L026775
Internal ID: BDB026775
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026775/BDB026775.sdf
Basic Properties
Compound ID
E3L026775
Internal ID
BDB026775
Molecular formula
C29H23Cl2FN2O4S
Molecular weight
585.484000
Exact mass
584.073962
XLogP
6.3881
TPSA
76.5700
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
FPKXWYRDEQIPKH-QBYFTLAFSA-N
SMILES
CS(=O)(=O)c1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N(c3cccnc3)C2=O)c(F)c1
Aliases
BDBM562816 (preferred) US11407721, Example 63 (source_name) BDBM562816 (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:BDBM562816 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562816 Open - 10.7270/Q20P1378
PubChem CID158387004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1ccc(C[C@H]2O[C@H](c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N(c3cccnc3)C2=O)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026775/BDB026775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026775/BDB026775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026775/BDB026775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026775/BDB026775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026775/BDB026775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562816 IC50 20000 nM Low DOI: 10.7270/Q20P1378 1