UCSF
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Analogs

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

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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) 1.64 6.18 -55.52 2 4 1 47 233.27 1 ↓
Mid Mid (pH 6-8) 1.64 4.81 -9.63 1 4 0 43 232.262 1 ↓

Analogs

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

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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) 2.20 6.72 -52.79 2 4 1 47 247.297 1 ↓
Mid Mid (pH 6-8) 2.20 5.43 -9.17 1 4 0 43 246.289 1 ↓

Analogs

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

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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) 2.20 6.78 -52.94 2 4 1 47 247.297 1 ↓
Mid Mid (pH 6-8) 2.20 5.53 -10.24 1 4 0 43 246.289 1 ↓

Analogs

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Popular Name: 3-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine 3-(3,4,5-trifluorophenyl)-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) 1.45 5.78 -62.31 2 4 1 47 255.223 1 ↓
Mid Mid (pH 6-8) 1.45 4.41 -9.89 1 4 0 43 254.215 1 ↓

Analogs

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

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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) 2.01 6.3 -59.68 2 4 1 47 269.25 1 ↓
Mid Mid (pH 6-8) 2.01 5.05 -10.06 1 4 0 43 268.242 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.01 6.31 -59.66 2 4 1 47 269.25 1 ↓
Mid Mid (pH 6-8) 2.01 5.01 -9.49 1 4 0 43 268.242 1 ↓

Parameters Provided:

ring.id = 267729
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 = 267729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=267729&filter.purchasability=annotated

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