UCSF
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Analogs

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Popular Name: 6-methyl-2-(4-phenylsulfanylbutanoylamino)-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxamide 6-methyl-2-(4-phenylsulfanylbuta…

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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) 2.26 7.43 -49.64 4 5 1 77 390.554 7 ↓
Mid Mid (pH 6-8) 2.26 4.98 -17.88 3 5 0 75 389.546 7 ↓

Analogs

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Popular Name: N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[5,4-c]pyridin-2-yl)-4-phenylsulfanyl-butanamide N-(3-cyano-5,5,7,7-tetramethyl-4…

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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) 4.76 11.17 -47.4 3 4 1 69 414.62 6 ↓
Hi High (pH 8-9.5) 4.76 10.13 -11.6 2 4 0 65 413.612 6 ↓

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Popular Name: N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[5,4-c]pyridin-2-yl)-4-(4-methoxyphenyl)sulfanyl-but N-(3-cyano-5,5,7,7-tetramethyl-4…

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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) 4.82 10.48 -48.87 3 5 1 79 444.646 7 ↓
Hi High (pH 8-9.5) 4.82 9.44 -12.7 2 5 0 74 443.638 7 ↓

Analogs

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Popular Name: N-(3-cyano-5,5,7,7-tetramethyl-4,6-dihydrothieno[5,4-c]pyridin-2-yl)-4-(4-fluorophenyl)sulfanyl-buta N-(3-cyano-5,5,7,7-tetramethyl-4…

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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) 4.93 11.24 -48.03 3 4 1 69 432.61 6 ↓
Hi High (pH 8-9.5) 4.93 10.2 -11.77 2 4 0 65 431.602 6 ↓

Parameters Provided:

ring.id = 143629
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 = 143629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=143629&filter.purchasability=annotated

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