UCSF
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Analogs

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

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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) -0.02 5.16 -60.03 2 4 1 47 211.314 1 ↓
Mid Mid (pH 6-8) -0.02 3.81 -13.28 1 4 0 43 210.306 1 ↓

Analogs

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

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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) -0.02 5.2 -59.43 2 4 1 47 211.314 1 ↓
Mid Mid (pH 6-8) -0.02 3.83 -13.1 1 4 0 43 210.306 1 ↓

Analogs

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

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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) 0.53 5.64 -56.21 2 4 1 47 225.341 1 ↓
Mid Mid (pH 6-8) 0.53 4.39 -13.38 1 4 0 43 224.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.53 5.63 -56.42 2 4 1 47 225.341 1 ↓
Mid Mid (pH 6-8) 0.53 4.32 -12.2 1 4 0 43 224.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.53 5.69 -57.04 2 4 1 47 225.341 1 ↓
Mid Mid (pH 6-8) 0.53 4.43 -13.31 1 4 0 43 224.333 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.53 5.7 -56.84 2 4 1 47 225.341 1 ↓
Mid Mid (pH 6-8) 0.53 4.39 -12.54 1 4 0 43 224.333 1 ↓

Parameters Provided:

ring.id = 518413
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 = 518413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=518413&filter.purchasability=annotated

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