UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12218433
12218433

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Popular Name: methyl methyl

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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) 2.58 -3.27 -54.39 1 6 1 68 387.547 6 ↓

Analogs

12218432
12218432

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Popular Name: methyl methyl

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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) 2.58 -3.26 -53.8 1 6 1 68 387.547 6 ↓

Analogs

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Popular Name: 2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxyl 2-[(3S)-3-(hydroxymethyl)pyrroli…

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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) 0.34 1.26 -90.63 3 7 0 114 346.43 4 ↓
Hi High (pH 8-9.5) 0.34 -0.13 -64.18 2 7 -1 110 345.422 4 ↓

Analogs

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Popular Name: 2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxyl 2-[(3R)-3-(hydroxymethyl)pyrroli…

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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) 0.34 1.25 -92.27 3 7 0 114 346.43 4 ↓
Hi High (pH 8-9.5) 0.34 -0.14 -64.5 2 7 -1 110 345.422 4 ↓

Analogs

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Popular Name: 2-[(2R)-2-methylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[(2R)-2-methylpyrrolidin-1-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) 1.20 4.53 -96.25 2 6 0 94 330.431 3 ↓
Hi High (pH 8-9.5) 1.20 3.18 -70.56 1 6 -1 90 329.423 3 ↓

Analogs

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Popular Name: 2-[(2S)-2-methylpyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic 2-[(2S)-2-methylpyrrolidin-1-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) 1.20 4.82 -94.86 2 6 0 94 330.431 3 ↓
Hi High (pH 8-9.5) 1.20 3.46 -69.26 1 6 -1 90 329.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxyl 2-[(2S)-2-(hydroxymethyl)pyrroli…

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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) 0.22 1.77 -97.14 3 7 0 114 346.43 4 ↓
Hi High (pH 8-9.5) 0.22 0.43 -72.34 2 7 -1 110 345.422 4 ↓

Parameters Provided:

ring.id = 92405
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 = 92405 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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