UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-ethyl-5-(2-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.69 -0.52 -14.56 1 5 0 60 355.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-ethyl-5-(2-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.69 -0.57 -14.54 1 5 0 60 355.463 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-allyl-5-(2-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.96 9.6 -14.63 1 5 0 60 367.474 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-allyl-5-(2-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.96 9.55 -14.59 1 5 0 60 367.474 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-allyl-5-(4-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.01 -0.21 -11.62 1 5 0 60 367.474 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol 2-[[4-allyl-5-(4-methoxyphenyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.01 -0.35 -12.07 1 5 0 60 367.474 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[[5-(m-tolyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol (1R)-2-[[5-(m-tolyl)-4-propyl-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.61 11.02 -11.63 1 4 0 51 353.491 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-[[5-(m-tolyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanol (1S)-2-[[5-(m-tolyl)-4-propyl-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.61 10.98 -11.67 1 4 0 51 353.491 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methoxyphenyl)-5-[2-(4-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-4-amine 3-(2-methoxyphenyl)-5-[2-(4-nitr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.65 10.67 -18.74 2 8 0 112 371.422 7 ↓

Analogs

39742922
39742922

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-fluorophenyl)-4-methyl-5-[2-(4-nitrophenyl)ethylsulfanyl]-1,2,4-triazole 3-(2-fluorophenyl)-4-methyl-5-[2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.37 12.72 -20.12 0 6 0 77 358.398 6 ↓

Analogs

39757126
39757126
39758322
39758322

Draw Identity 99% 90% 80% 70%

Popular Name: 4-allyl-3-(2-methoxyphenyl)-5-[2-(4-nitrophenyl)ethylsulfanyl]-1,2,4-triazole 4-allyl-3-(2-methoxyphenyl)-5-[2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.91 13.42 -19.06 0 7 0 86 396.472 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methoxyphenyl)-4-methyl-5-[2-(4-nitrophenyl)ethylsulfanyl]-1,2,4-triazole 3-(4-methoxyphenyl)-4-methyl-5-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.31 11.93 -17.71 0 7 0 86 370.434 7 ↓

Analogs

39741908
39741908

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-[2-(4-nitrophenyl)ethylsulfanyl]-5-(o-tolyl)-1,2,4-triazole 4-methyl-3-[2-(4-nitrophenyl)eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.66 13.2 -16.03 0 6 0 77 354.435 6 ↓

Parameters Provided:

ring.id = 45665
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 45665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45665&filter.purchasability=annotated

Embed Link to Results