UCSF
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Analogs

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Popular Name: 3-(4-tert-butylcyclohexyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine 3-(4-tert-butylcyclohexyl)-5,6,7…

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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) 2.08 7.88 -56.03 2 4 1 47 263.409 2 ↓
Mid Mid (pH 6-8) 2.08 6.51 -9.87 1 4 0 43 262.401 2 ↓

Analogs

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Popular Name: (8R)-3-(4-tert-butylcyclohexyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (8R)-3-(4-tert-butylcyclohexyl)-…

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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) 2.64 8.67 -50.75 2 4 1 47 277.436 2 ↓
Mid Mid (pH 6-8) 2.64 7.41 -8.57 1 4 0 43 276.428 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S)-3-(4-tert-butylcyclohexyl)-8-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (8S)-3-(4-tert-butylcyclohexyl)-…

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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) 2.64 8.41 -53.77 2 4 1 47 277.436 2 ↓
Mid Mid (pH 6-8) 2.64 7.09 -9.44 1 4 0 43 276.428 2 ↓

Parameters Provided:

ring.id = 136625
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 = 136625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=136625&filter.purchasability=annotated

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