< Back to small molecule database

US10544132, Example 101

E3L017939
Internal ID: BDB017939
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017939/BDB017939.sdf
Basic Properties
Compound ID
E3L017939
Internal ID
BDB017939
Molecular formula
C32H31Cl2F2NO6
Molecular weight
634.503000
Exact mass
633.149650
XLogP
6.7681
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
HXHSKGLWTNIZIS-XBZWSRNISA-N
SMILES
CC[C@](O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1
Aliases
BDBM427161 (preferred) US10544132, Example 101 (source_name) BDBM427161 (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:BDBM427161 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427161 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154733007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1(F)CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017939/BDB017939.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017939/BDB017939.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017939/BDB017939.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017939/BDB017939.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017939/BDB017939.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427161 IC50 17 nM High DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427161 IC50 55000 nM Low DOI: 10.7270/Q27H1N06 1