UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-amino-5-[(2R)-tetrahydrothiophen-2-yl]-1,2,4-triazole-3-thiol 4-amino-5-[(2R)-tetrahydrothioph…

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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) 0.55 4.42 -42.63 2 4 -1 57 201.3 1 ↓
Mid Mid (pH 6-8) -0.18 4.3 -8.7 3 4 0 60 202.308 1 ↓

Analogs

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Popular Name: 4-amino-5-[(2S)-tetrahydrothiophen-2-yl]-1,2,4-triazole-3-thiol 4-amino-5-[(2S)-tetrahydrothioph…

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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) 0.55 4.43 -43.05 2 4 -1 57 201.3 1 ↓
Mid Mid (pH 6-8) -0.18 4.44 -10.36 3 4 0 60 202.308 1 ↓

Analogs

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Popular Name: 2-[[4-amino-5-[(2R)-tetrahydrothiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-amino-5-[(2R)-tetrahydroth…

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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) 0.00 5.74 -46.49 2 6 -1 97 259.336 4 ↓

Analogs

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Popular Name: 2-[[4-amino-5-[(2S)-tetrahydrothiophen-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-amino-5-[(2S)-tetrahydroth…

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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) 0.00 5.75 -46.86 2 6 -1 97 259.336 4 ↓

Analogs

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Popular Name: 5-[(2R)-tetrahydrothiophen-2-yl]-4H-1,2,4-triazole-3-thiol 5-[(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) 1.10 4.64 -43.94 1 3 -1 42 186.285 1 ↓
Mid Mid (pH 6-8) 1.10 4.77 -22.42 2 3 0 43 187.293 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-tetrahydrothiophen-2-yl]-4H-1,2,4-triazole-3-thiol 5-[(2S)-tetrahydrothiophen-2-yl]…

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) 1.10 4.77 -42.55 1 3 -1 42 186.285 1 ↓
Mid Mid (pH 6-8) 1.10 4.81 -24.64 2 3 0 43 187.293 1 ↓

Parameters Provided:

ring.id = 512214
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 = 512214 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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