| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 49 | No |
Popular Name: Saquinavir Saquinavir
Find On: PubMed — Wikipedia — Google
CAS Numbers: 149845-06-7 , [149845-06-7]
149845-06-7; D01160; Invirase (TN); Saquinavir mesilate (JAN); Saquinavir mesylate (USP)
CPD000469290; SAM001246578; SAQUINAVIR MESYLATE
| 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) | 4.26 | -7.47 | -55.36 | 7 | 11 | 1 | 167 | 671.863 | 13 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.47e-03 g/l | DrugBank-approved |
| Indications | antiviral | KeyOrganics Bioactives |
| Indications | HIV | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01070s; 1 methanesulfonic acid | NIH Clinical Collection via PubChem |
| UniProt Database Links | POL_HV190; POL_HV192; POL_HV193; POL_HV196; POL_HV197; POL_HV19N; POL_HV1A2; POL_HV1AN; POL_HV1B1; POL_HV1B5; POL_HV1B9; POL_HV1BR; POL_HV1C4; POL_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1J3; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; PO | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01070s; SALT: 1 methanesulfonic acid | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 1600 | 0.17 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 170 | 0.19 | ADME/T ≤ 10μM |
| Z50658-1-O | Human Immunodeficiency Virus 2 (cluster #1 Of 1), Other | Other | 1 | 0.26 | Binding ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 4230 | 0.15 | Functional ≤ 10μM |
| Z50038-1-O | Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other | Other | 35 | 0.21 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 960 | 0.17 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 97 | 0.20 | Functional ≤ 10μM |
| Z50614-1-O | Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other | Other | 18 | 0.22 | Functional ≤ 10μM |
| Z50658-3-O | Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other | Other | 90 | 0.20 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 2 | 0.25 | Functional ≤ 10μM |
| Z80052-1-O | C8166 (Leukemic T-cells) (cluster #1 Of 3), Other | Other | 2 | 0.25 | Functional ≤ 10μM |
| Z80076-3-O | CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other | Other | 7 | 0.23 | Functional ≤ 10μM |
| Z80294-1-O | MT2 (Lymphocytes) (cluster #1 Of 1), Other | Other | 5 | 0.24 | Functional ≤ 10μM |
| Z80295-1-O | MT4 (Lymphocytes) (cluster #1 Of 8), Other | Other | 80 | 0.20 | Functional ≤ 10μM |
| Z80516-1-O | SUP-T1 (cluster #1 Of 1), Other | Other | 20 | 0.22 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 2 | 0.25 | Functional ≤ 10μM |
| Z80897-1-O | H9 (T-lymphoid Cells) (cluster #1 Of 2), Other | Other | 20 | 0.22 | Functional ≤ 10μM |
| P88142-1-V | Human Immunodeficiency Virus Type 2 Pol Protein (cluster #1 Of 1), Viral | Viruses | 1 | 0.26 | Binding ≤ 10μM |
| Q4U254-2-V | Human Rhinovirus A Protease (cluster #2 Of 3), Viral | Viruses | 1 | 0.26 | Binding ≤ 10μM |
| Q72874-1-V | Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral | Viruses | 1 | 0.26 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 0.5 | 0.27 | Binding ≤ 1μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.29 | Binding ≤ 1μM |
| P88142_9HIV2 | P88142 | Human Immunodeficiency Virus Type 2 Pol Protein, 9hiv2 | 0.5 | 0.27 | Binding ≤ 1μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 0.5 | 0.27 | Binding ≤ 1μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 0.5 | 0.27 | Binding ≤ 10μM |
| Q72874_9HIV1 | Q72874 | Human Immunodeficiency Virus Type 1 Protease, 9hiv1 | 0.1 | 0.29 | Binding ≤ 10μM |
| P88142_9HIV2 | P88142 | Human Immunodeficiency Virus Type 2 Pol Protein, 9hiv2 | 0.5 | 0.27 | Binding ≤ 10μM |
| Q4U254_9ENTO | Q4U254 | Human Rhinovirus A Protease, 9ento | 0.5 | 0.27 | Binding ≤ 10μM |
| Z80052 | Z80052 | C8166 (Leukemic T-cells) | 2 | 0.25 | Functional ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 2 | 0.25 | Functional ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 6.6 | 0.23 | Functional ≤ 10μM |
| Z80897 | Z80897 | H9 (T-lymphoid Cells) | 20 | 0.22 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 14 | 0.22 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.6 | 0.26 | Functional ≤ 10μM |
| Z50658 | Z50658 | Human Immunodeficiency Virus 2 | 0.2 | 0.28 | Functional ≤ 10μM |
| Z50614 | Z50614 | Human T-lymphotropic Virus 1 | 18 | 0.22 | Functional ≤ 10μM |
| Z80294 | Z80294 | MT2 (Lymphocytes) | 12 | 0.23 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 2 | 0.25 | Functional ≤ 10μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 1600 | 0.17 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5000 | 0.15 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 4230 | 0.15 | Functional ≤ 10μM |
| Z50038 | Z50038 | Plasmodium Yoelii Yoelii | 35.2 | 0.21 | Functional ≤ 10μM |
| Z80516 | Z80516 | SUP-T1 | 20 | 0.22 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 1500 | 0.17 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport | |
| Aflatoxin activation and detoxification | |
| Xenobiotics |
