UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[2-fluoro-5-(trifluoromethyl)p…

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) 1.77 5.9 -12.65 2 4 0 54 279.218 2 ↓
Mid Mid (pH 6-8) 2.50 5.87 -37.89 1 4 -1 51 278.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(1-piperidyl)phenyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[4-(1-piperidyl)phenyl]-3-sulf…

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) 1.38 7.07 -11.67 2 5 0 57 276.365 2 ↓
Mid Mid (pH 6-8) 2.10 7.06 -39.33 1 5 -1 54 275.357 2 ↓
Lo Low (pH 4.5-6) 1.38 7.73 -39.91 3 5 1 58 277.373 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-pyrrolidin-1-ylphenyl)-3-sulfanyl-1H-1,2,4-triazol-5-one 4-(4-pyrrolidin-1-ylphenyl)-3-su…

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) 0.87 6.42 -11.9 2 5 0 57 262.338 2 ↓
Mid Mid (pH 6-8) 1.60 6.4 -39.69 1 5 -1 54 261.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-morpholinophenyl)-3-sulfanyl-1H-1,2,4-triazol-5-one 4-(4-morpholinophenyl)-3-sulfany…

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) 0.31 4.65 -12.98 2 6 0 66 278.337 2 ↓
Mid Mid (pH 6-8) 1.04 4.63 -39.52 1 6 -1 63 277.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-sulfanyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one 3-sulfanyl-4-(3,3,3-trifluoropro…

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) 0.29 3.38 -10.31 2 4 0 54 213.184 3 ↓
Mid Mid (pH 6-8) 1.01 3.32 -30.21 1 4 -1 51 212.176 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-2-cyclopropyl-1-methyl-ethyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1S)-2-cyclopropyl-1-methyl-e…

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) 0.59 5.11 -8.83 2 4 0 54 199.279 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-2-cyclopropyl-1-methyl-ethyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1R)-2-cyclopropyl-1-methyl-e…

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) 0.59 5.17 -9.07 2 4 0 54 199.279 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-(cyclopropylmethyl)propyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1S)-1-(cyclopropylmethyl)pro…

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) 1.10 6.2 -8.74 2 4 0 54 213.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-(cyclopropylmethyl)propyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1R)-1-(cyclopropylmethyl)pro…

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) 1.10 6.2 -8.74 2 4 0 54 213.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1S,2R,4R)-2,4-dimethylcycloh…

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) 1.24 5.29 -7.76 2 4 0 54 227.333 1 ↓
Hi High (pH 8-9.5) 1.97 5.26 -31.54 1 4 -1 51 226.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1S,2R,4S)-2,4-dimethylcycloh…

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) 1.24 5.25 -8.23 2 4 0 54 227.333 1 ↓
Hi High (pH 8-9.5) 1.97 5.21 -34.38 1 4 -1 51 226.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1R,2R,4R)-2,4-dimethylcycloh…

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) 1.24 6.16 -8.52 2 4 0 54 227.333 1 ↓
Hi High (pH 8-9.5) 1.97 5.92 -33.56 1 4 -1 51 226.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1R,2R,4S)-2,4-dimethylcycloh…

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) 1.24 5.94 -8.5 2 4 0 54 227.333 1 ↓
Hi High (pH 8-9.5) 1.97 5.59 -32.74 1 4 -1 51 226.325 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-cyclopentylethyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1S)-1-cyclopentylethyl]-3-su…

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) 1.24 5.47 -8.8 2 4 0 54 213.306 2 ↓
Hi High (pH 8-9.5) 1.96 5.22 -33.75 1 4 -1 51 212.298 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-cyclopentylethyl]-3-sulfanyl-1H-1,2,4-triazol-5-one 4-[(1R)-1-cyclopentylethyl]-3-su…

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) 1.24 5.32 -8.81 2 4 0 54 213.306 2 ↓
Hi High (pH 8-9.5) 1.96 5.07 -33.52 1 4 -1 51 212.298 2 ↓

Parameters Provided:

ring.id = 267330
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 = 267330 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=267330&filter.purchasability=annotated

Embed Link to Results