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US9593129, Example 143

E3L013328
Internal ID: BDB013328
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013328/BDB013328.sdf
Basic Properties
Compound ID
E3L013328
Internal ID
BDB013328
Molecular formula
C26H28Cl2F3NO4
Molecular weight
546.413000
Exact mass
545.134748
XLogP
6.6235
TPSA
77.8400
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 14.00000000 nM
4 activity record(s) imported
InChIKey
GTVYKDRCOZOWTL-AESUCIHSSA-N
SMILES
CC[C@@H](CC(O)C(F)(F)F)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299467 (preferred) US9593129, Example 143 (source_name) BDBM299467 (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:BDBM299467 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299467 Open - 10.7270/Q20P1232
PubChem CID67999875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CC(O)C(F)(F)F)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013328/BDB013328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013328/BDB013328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013328/BDB013328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013328/BDB013328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013328/BDB013328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299467 IC50 14 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299467 IC50 19 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299467 IC50 40 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299467 IC50 30 nM High DOI: 10.7270/Q20P1232 1