UCSF

ZINC01554274

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 28 No

Popular Name: Rilpivirine Rilpivirine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 500287-72-9 , 700361-47-3 , 877817-88-4 , [500287-72-9]

Download: MOL2 SDF SMILES Flexibase

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) 5.46 3.57 -12.57 2 6 0 97 366.428 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.16e-02 g/l DrugBank-approved
Indications antiviral KeyOrganics Bioactives
Target Reverse Transcriptase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1998 0.28 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 0.1 0.50 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1096 0.30 Functional ≤ 10μM

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