InChIKey	QWAXKHKRTORLEM-UGJKXSETSA-N
Compound Name	Saquinavir
Canonical SMILES	CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Clinical Status	Data-mined Candidate
Targets (Human+Pathogen)	5
Pfam Stratification	Cross-Family
Avg pChEMBL	8.51
Source	BindingDB;ChEMBL

DrugBank ID	DB01232
Drug Name	Saquinavir
CAS Number	127779-20-8
Groups	approved
ATC Codes	J05AE01
Description	Saquinavir is an HIV-1 protease inhibitor used in combination with [ritonavir] and other antiretrovirals for the treatment of human immunodeficiency virus-1 (HIV-1) infection. In 1995 it became the first protease inhibitor approved by the FDA, followed shortly by ritonavir in 1996, and remains in cl...

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Categories: Agents Causing Muscle Toxicity Anti-HIV Agents Anti-Infective Agents Anti-Retroviral Agents Antiinfectives for Systemic Use Antiviral Agents Antivirals for Systemic Use BCRP/ABCG2 Inhibitors BSEP/ABCB11 Substrates Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (moderate) Cytochrome P-450 CYP2C8 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Inhibitors (weak) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strong) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inhibitors Cytochrome P-450 CYP3A5 Inhibitors (strength unknown) Cytochrome P-450 CYP3A5 Inhibitors (strong) Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Inhibitors Cytochrome P-450 CYP3A7 Inhibitors (strength unknown) Cytochrome P-450 CYP3A7 Inhibitors (strong) Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Direct Acting Antivirals Enzyme Inhibitors HIV Protease Inhibitors Heterocyclic Compounds, Fused-Ring Hyperglycemia-Associated Agents Isoquinolines Moderate Risk QTc-Prolonging Agents OATP1B1/SLCO1B1 Inhibitors OCT1 inhibitors Organic Anion Transporting Polypeptide 2B1 Inhibitors P-glycoprotein inducers P-glycoprotein inhibitors P-glycoprotein substrates Protease Inhibitors QTc Prolonging Agents Quinolines Viral Protease Inhibitors

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Cross-references: BindingDB: 519 ChEBI: 63621 CHEMBL114 ChemSpider: 390016 Drugs Product Database (DPD): 11371 D00429 PDB: ROC PharmGKB: PA451305 PubChem:441243 PubChem:46508726 RxCUI: 83395 Therapeutic Targets Database: DAP000171 Wikipedia: Saquinavir ZINC: ZINC000003914596