| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 21st, 2005 | 50 | No |
Popular Name: Ritonavir Ritonavir
Find On: PubMed — Wikipedia — Google
CAS Numbers: 155213-67-5 , 369372-47-4
155213-67-5; C07240; Ritonavir
155213-67-5; D00427; Norvir (TN); Ritonavir (JAN/USAN/INN)
369372-47-4; D02498; Kaletra (TN); Lopinavir - ritonavir mixt; Lopinavir mixture with ritonavir
CPD000466395; RITONAVIR; SAM001246783
KALETRA; LOPINAVIR; LS-188000; RITONAVIR
Ritonavir is an inhibitor of HIV protease used to treat HIV infection and AIDS.
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 7.51 | 12.91 | -25.34 | 4 | 11 | 0 | 146 | 720.962 | 18 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.26e-03 g/l | DrugBank-approved |
| Indications | antiviral | KeyOrganics Bioactives |
| biological_use | Antiviral agent | IBScreen Bioactives IBScreen Bioactives |
| Indications | HIV & AIDS | KeyOrganics Bioactives |
| mechanism | HIV-1 protease inhibitor | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01303r | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01303r | NIH Clinical Collection via PubChem |
| biological_use | Used to treat HIV infection and AIDS | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1500 | 0.16 | Functional ≤ 10μM |
| CP2B6-3-E | Cytochrome P450 2B6 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 2000 | 0.16 | ADME/T ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 50 | 0.20 | ADME/T ≤ 10μM |
| CP3A5-1-E | Cytochrome P450 3A5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 120 | 0.19 | ADME/T ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 2233 | 0.16 | Functional ≤ 10μM |
| Z50038-1-O | Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other | Other | 34 | 0.21 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 9664 | 0.14 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 25 | 0.21 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 90 | 0.20 | Functional ≤ 10μM |
| Z50658-3-O | Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other | Other | 84 | 0.20 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 38 | 0.21 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 10 | 0.22 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 90 | 0.20 | Functional ≤ 10μM |
| Z102164-1-O | Liver Microsomes (cluster #1 Of 1), Other | Other | 40 | 0.21 | ADME/T ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 60 | 0.20 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.28 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.28 | Binding ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 1240 | 0.17 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 25 | 0.21 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 115 | 0.19 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 10 | 0.22 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 10 | 0.22 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 1500 | 0.16 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1100 | 0.17 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 2233 | 0.16 | Functional ≤ 10μM |
| Z50038 | Z50038 | Plasmodium Yoelii Yoelii | 34.2 | 0.21 | Functional ≤ 10μM |
| CP2B6_HUMAN | P20813 | Cytochrome P450 2B6, Human | 2000 | 0.16 | ADME/T ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 100 | 0.20 | ADME/T ≤ 10μM |
| CP3A5_HUMAN | P20815 | Cytochrome P450 3A5, Human | 120 | 0.19 | ADME/T ≤ 10μM |
| Z102164 | Z102164 | Liver Microsomes | 40 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Aflatoxin activation and detoxification | |
| CYP2E1 reactions | |
| Fatty acids | |
| Xenobiotics |
