UCSF
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Analogs

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Popular Name: (1S)-N-(pyrazin-2-ylmethyl)-1-(2H-tetrazol-5-yl)ethanamine (1S)-N-(pyrazin-2-ylmethyl)-1-(2…

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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) -0.60 -0.44 -39.64 2 7 0 95 205.225 4 ↓
Mid Mid (pH 6-8) -0.60 -1.71 -40.39 1 7 -1 91 204.217 4 ↓

Analogs

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Popular Name: (1R)-N-(pyrazin-2-ylmethyl)-1-(2H-tetrazol-5-yl)ethanamine (1R)-N-(pyrazin-2-ylmethyl)-1-(2…

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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) -0.60 -0.45 -39.46 2 7 0 95 205.225 4 ↓
Mid Mid (pH 6-8) -0.60 -1.6 -40.78 1 7 -1 91 204.217 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-pyrazin-2-yl-N-(1H-tetrazol-5-ylmethyl)methanamine 1-pyrazin-2-yl-N-(1H-tetrazol-5-…

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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) -1.15 -2.13 -40.53 1 7 -1 91 190.19 4 ↓
Mid Mid (pH 6-8) -1.15 -0.76 -40.99 2 7 0 95 191.198 4 ↓

Parameters Provided:

ring.id = 153145
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 = 153145 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=153145&filter.purchasability=annotated

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