UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1S)-1-cyclopropylethyl]-methyl-amino]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1S)-1-cyclopropylethyl]…

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) 1.99 10.98 -47.9 0 6 -1 74 297.404 7 ↓
Lo Low (pH 4.5-6) 1.99 11.13 -34.11 1 6 0 75 298.412 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1R)-1-cyclopropylethyl]-methyl-amino]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1R)-1-cyclopropylethyl]…

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) 1.99 11.09 -48.14 0 6 -1 74 297.404 7 ↓
Lo Low (pH 4.5-6) 1.99 11.24 -34.41 1 6 0 75 298.412 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1S)-1-cyclopropylethyl]-methyl-amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1S)-1-cyclopropylethyl]…

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) 2.13 11.48 -46.12 0 6 -1 74 297.404 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1R)-1-cyclopropylethyl]-methyl-amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1R)-1-cyclopropylethyl]…

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) 2.13 11.47 -46.36 0 6 -1 74 297.404 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1S)-1-cyclopropylethyl]-methyl-amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1S)-1-cyclopropylethyl]…

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) 1.25 9.83 -46.52 0 6 -1 74 269.35 6 ↓
Lo Low (pH 4.5-6) 1.25 9.99 -35.09 1 6 0 75 270.358 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1R)-1-cyclopropylethyl]-methyl-amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1R)-1-cyclopropylethyl]…

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) 1.25 9.89 -45.97 0 6 -1 74 269.35 6 ↓
Lo Low (pH 4.5-6) 1.25 10.05 -34.52 1 6 0 75 270.358 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1S)-1-cyclopropylethyl]-methyl-amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1S)-1-cyclopropylethyl]…

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) 1.62 10.73 -46.19 0 6 -1 74 283.377 7 ↓
Lo Low (pH 4.5-6) 1.62 10.88 -33.95 1 6 0 75 284.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[[(1R)-1-cyclopropylethyl]-methyl-amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[[(1R)-1-cyclopropylethyl]…

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) 1.62 10.72 -46.42 0 6 -1 74 283.377 7 ↓
Lo Low (pH 4.5-6) 1.62 10.87 -33.8 1 6 0 75 284.385 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[cyclopropylmethyl(ethyl)amino]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[cyclopropylmethyl(ethyl)a…

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) 2.17 11.91 -47.02 0 6 -1 74 297.404 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[cyclopropylmethyl(ethyl)amino]-4-isopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[cyclopropylmethyl(ethyl)a…

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) 2.03 11.67 -48.51 0 6 -1 74 297.404 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[cyclopropylmethyl(ethyl)amino]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[cyclopropylmethyl(ethyl)a…

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) 1.29 10.32 -47.32 0 6 -1 74 269.35 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[cyclopropylmethyl(ethyl)amino]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[cyclopropylmethyl(ethyl)a…

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) 1.67 11.17 -47.14 0 6 -1 74 283.377 8 ↓

Parameters Provided:

ring.id = 114766
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 = 114766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114766&filter.purchasability=annotated

Embed Link to Results