UCSF

ZINC35002869

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 2nd, 2009 31 Yes

Popular Name: N-(2-chloro-4-methyl-phenyl)-2-[[4-(4-methoxy-1-naphthyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]aceta N-(2-chloro-4-methyl-phenyl)-2-[…

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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) 4.98 13.31 -12.66 1 6 0 69 452.967 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 240 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 240 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1 0.41 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1 0.41 Functional ≤ 10μM

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