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US11236047, Example 88

E3L023453
Internal ID: BDB023453
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023453/BDB023453.sdf
Basic Properties
Compound ID
E3L023453
Internal ID
BDB023453
Molecular formula
C31H30Cl2FNO6
Molecular weight
602.486000
Exact mass
601.143421
XLogP
6.2859
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 0.79000000 nM
4 activity record(s) imported
InChIKey
AVDHVIXZENQIRS-JCHZNZEOSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
Aliases
BDBM535251 (preferred) US11236047, Example 88 (source_name) BDBM535251 (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:BDBM535251 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535251 Open - 10.7270/Q2XD14WT
PubChem CID135281674 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)C3CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023453/BDB023453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023453/BDB023453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023453/BDB023453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023453/BDB023453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023453/BDB023453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535251 IC50 28 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535251 IC50 11 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535251 IC50 0.79 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535251 IC50 12 nM High DOI: 10.7270/Q2XD14WT 1