UCSF

ZINC02015928

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 21 Yes

Popular Name: ABACAVIR SULFATE ABACAVIR SULFATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 136470-78-5 , 136777-48-5 , 168146-84-7 , 188062-50-2 , [136777-48-5] , [188062-50-2]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

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) 1.22 5.36 -10.23 4 7 0 102 286.339 4 ↓
Lo Low (pH 4.5-6) 1.22 5.75 -28.77 5 7 1 103 287.347 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.21e+00 g/l DrugBank-approved
Indications antiviral KeyOrganics Bioactives
biological_use Antiviral agent IBScreen Bioactives IBScreen Bioactives
Patent Database Links EP1656951; WO2007089030; WO2007106450 ChEBI
Indications HIV & AIDS KeyOrganics Bioactives
mechanism HIV reverse transcriptase inhibitor IBScreen Bioactives
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_HV1EL; POL_HV1ET; POL_HV1H2; POL_HV1JR; POL_HV1LW; POL_HV1M2; POL_HV1MA; POL_HV1MN; POL_HV1MP; POL_HV1MV; POL_HV1N5; PO ChEBI
Reactome Database Links REACT_120830; REACT_120923; REACT_120947; REACT_121056; REACT_121207; REACT_121302 ChEBI
Target Reverse Transcriptase Selleck Chemicals
biological_use Shows anti-HIV activity IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 5300 0.35 Binding ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 5600 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.33 Functional ≤ 10μM
Z50612-2-O Moloney Murine Sarcoma Virus (cluster #2 Of 2), Other Other 8800 0.34 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 7300 0.34 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 320 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 5300 0.35 Binding ≤ 10μM
Z50606 Z50606 Hepatitis B Virus 2600 0.37 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 320 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 4800 0.35 Functional ≤ 10μM
Z50658 Z50658 Human Immunodeficiency Virus 2 3000 0.37 Functional ≤ 10μM
Z50612 Z50612 Moloney Murine Sarcoma Virus 8800 0.34 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Abacavir metabolism
Abacavir transmembrane transport

Analogs ( Draw Identity 99% 90% 80% 70% )