UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(5,7-dimethyl-[1,2,4]t…

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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) 1.12 10.7 -68.39 0 6 -1 83 271.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(5,7-dimethyl-[1,2,4]t…

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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) 1.12 10.01 -61.16 0 6 -1 83 271.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(5,7-dimethyl-[1,2,4]t…

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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) 1.12 10.2 -62.47 0 6 -1 83 271.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(5,7-dimethyl-[1,2,4]t…

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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) 1.12 10.53 -71.51 0 6 -1 83 271.3 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6R)-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-([1,2,4]triazolo[4,3-a…

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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) 0.46 9.71 -67.16 0 6 -1 83 243.246 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-([1,2,4]triazolo[4,3-a…

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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) 0.46 9.02 -58.74 0 6 -1 83 243.246 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-([1,2,4]triazolo[4,3-a…

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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) 0.46 9.32 -61.16 0 6 -1 83 243.246 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-([1,2,4]triazolo[4,3-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) 0.46 9.54 -70.37 0 6 -1 83 243.246 2 ↓

Parameters Provided:

ring.id = 216921
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 = 216921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=216921&filter.purchasability=annotated

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