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US11236047, Example 373

E3L023568
Internal ID: BDB023568
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023568/BDB023568.sdf
Basic Properties
Compound ID
E3L023568
Internal ID
BDB023568
Molecular formula
C28H25Cl2FN4O5S
Molecular weight
619.502000
Exact mass
618.090674
XLogP
4.4238
TPSA
114.6200
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.30000000 nM
2 activity record(s) imported
InChIKey
IXMPETAWBZRMPY-PLYLYKGUSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ncc(Cl)cc1S(C)(=O)=O
Aliases
BDBM535434 (preferred) US11236047, Example 373 (source_name) BDBM535434 (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:BDBM535434 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535434 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)c3cnn(C)c3)cc2C(=O)N1Cc1ncc(Cl)cc1S(C)(=O)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023568/BDB023568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023568/BDB023568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023568/BDB023568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023568/BDB023568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023568/BDB023568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535434 IC50 2.3 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535434 IC50 2.3 nM Very high DOI: 10.7270/Q2XD14WT 1