UCSF
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Analogs

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Popular Name: 1-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[(2S)-2-(4-ethoxyphenyl)pyrro…

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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) 3.37 14.39 -51.97 1 6 1 49 398.556 5 ↓
Hi High (pH 8-9.5) 3.37 12.6 -23.54 0 6 0 48 397.548 5 ↓

Analogs

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Popular Name: 1-[[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidine- 1-[[(2R)-2-(4-ethoxyphenyl)pyrro…

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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) 3.37 14.3 -49.57 1 6 1 49 398.556 5 ↓
Hi High (pH 8-9.5) 3.37 12.37 -21.99 0 6 0 48 397.548 5 ↓

Analogs

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Popular Name: 5,6,7-trimethyl-1-[[(2S)-2-(m-tolyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thion 5,6,7-trimethyl-1-[[(2S)-2-(m-to…

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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) 3.36 14.84 -49.56 1 5 1 40 368.53 3 ↓
Hi High (pH 8-9.5) 3.36 13.03 -22.24 0 5 0 38 367.522 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6,7-trimethyl-1-[[(2R)-2-(m-tolyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thion 5,6,7-trimethyl-1-[[(2R)-2-(m-to…

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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) 3.36 14.29 -54.67 1 5 1 40 368.53 3 ↓
Hi High (pH 8-9.5) 3.36 11.96 -26.14 0 5 0 38 367.522 3 ↓

Analogs

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Popular Name: 5,7-dimethyl-1-[[(2S)-2-(m-tolyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,7-dimethyl-1-[[(2S)-2-(m-tolyl…

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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) 2.98 14.43 -51.21 1 5 1 40 354.503 3 ↓
Hi High (pH 8-9.5) 2.98 12.61 -22.73 0 5 0 38 353.495 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-1-[[(2R)-2-(m-tolyl)pyrrolidin-1-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-thione 5,7-dimethyl-1-[[(2R)-2-(m-tolyl…

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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) 2.98 14.32 -49.76 1 5 1 40 354.503 3 ↓
Hi High (pH 8-9.5) 2.98 12.39 -22.01 0 5 0 38 353.495 3 ↓

Parameters Provided:

ring.id = 127388
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 = 127388 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=127388&filter.purchasability=annotated

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