UCSF

ZINC00007761

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 25 Yes

Popular Name: Dapivirine Dapivirine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 244767-67-7 , [244767-67-7]

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) 5.40 2.17 -7.58 2 5 0 73 329.407 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.70e-02 g/l DrugBank-experimental
Indications anti-Aids, anti-HIV KeyOrganics Bioactives
Target Reverse Transcriptase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 8 0.45 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 8 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 0.1 0.56 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 1 0.50 Functional ≤ 10μM

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