< Back to small molecule database

US9079913, MI-519-31 (isomer of MI-519-30)

E3L007330
Internal ID: BDB007330
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007330/BDB007330.sdf
Basic Properties
Compound ID
E3L007330
Internal ID
BDB007330
Molecular formula
C28H34Cl2FN3O4
Molecular weight
566.501000
Exact mass
565.191040
XLogP
4.1308
TPSA
110.6900
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 < 2000.00000000 nM
2 activity record(s) imported
InChIKey
UEHPLMKQIFMLIS-GSIFIEQUSA-N
SMILES
CC(O)C(O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170242 (preferred) US9079913, MI-519-31 (isomer of MI-519-30) (source_name) BDBM170242 (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:BDBM170242 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170242 Open - 10.7270/Q2DF6Q0S
PubChem CID58254230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)C(O)CCNC(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007330/BDB007330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007330/BDB007330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007330/BDB007330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007330/BDB007330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007330/BDB007330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170242 IC50 <2000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 2 source records