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US11236047, Example 63

E3L023445
Internal ID: BDB023445
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023445/BDB023445.sdf
Basic Properties
Compound ID
E3L023445
Internal ID
BDB023445
Molecular formula
C31H32Cl2FNO7S
Molecular weight
652.568000
Exact mass
651.126057
XLogP
5.0361
TPSA
113.3700
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 2.10000000 nM
4 activity record(s) imported
InChIKey
XPPOSVDBYKUPEU-ZGVDRVBQSA-N
SMILES
COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM535234 (preferred) US11236047, Example 63 (source_name) BDBM535234 (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:BDBM535234 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535234 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281521 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023445/BDB023445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023445/BDB023445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023445/BDB023445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023445/BDB023445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023445/BDB023445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535234 IC50 32 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535234 IC50 40 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535234 IC50 2.1 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535234 IC50 2.1 nM Very high DOI: 10.7270/Q2FJ2MZX 1