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US10544132, Example 98

E3L017936
Internal ID: BDB017936
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017936/BDB017936.sdf
Basic Properties
Compound ID
E3L017936
Internal ID
BDB017936
Molecular formula
C31H29Cl2F2NO6
Molecular weight
620.476000
Exact mass
619.133999
XLogP
6.3780
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
HZTQINJSGAPBLS-JEVIFJNESA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](C)(O)C3(F)CCOCC3)cc2C(=O)N1[C@H](CC(=O)O)c1ccc(Cl)cc1
Aliases
BDBM427158 (preferred) US10544132, Example 98 (source_name) BDBM427158 (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:BDBM427158 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427158 Open - 10.7270/Q27H1N06
PubChem CID154733005 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)C3(F)CCOCC3)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/BDB017936/BDB017936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017936/BDB017936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017936/BDB017936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017936/BDB017936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017936/BDB017936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427158 IC50 0.8 nM Very high DOI: 10.7270/Q27H1N06 1