UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2-hydroxy-4-methyl-benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 4.52 10.24 -53.85 3 5 1 67 380.493 4 ↓
Hi High (pH 8-9.5) 4.52 8.88 -64.87 1 5 -1 68 378.477 4 ↓
Mid Mid (pH 6-8) 4.52 7.85 -20.35 2 5 0 65 379.485 4 ↓

Analogs

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-4-[(isopropylcarbamoylamino)methyl]benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 3.49 10.39 -59.14 4 7 1 88 464.615 7 ↓
Mid Mid (pH 6-8) 3.49 8 -23.39 3 7 0 86 463.607 7 ↓

Analogs

16916255
16916255
8516941
8516941

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-3-fluoro-benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 3.74 11.13 -52.28 2 4 1 46 368.457 4 ↓
Mid Mid (pH 6-8) 3.74 8.86 -16.56 1 4 0 45 367.449 4 ↓

Analogs

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2-(difluoromethoxy)-3-methoxy-benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 4.53 11.61 -54.7 2 6 1 65 446.499 7 ↓
Mid Mid (pH 6-8) 4.53 9.35 -19.91 1 6 0 64 445.491 7 ↓

Analogs

9648843
9648843

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2-isopropylsulfanyl-benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 4.73 13.47 -50.04 2 4 1 46 424.615 6 ↓
Mid Mid (pH 6-8) 4.73 11.19 -16.13 1 4 0 45 423.607 6 ↓

Analogs

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Popular Name: N-(5-benzyl-6,7-dihydro-4H-thiazolo[5,4-c]pyridin-2-yl)-2-chloro-6-fluoro-benzamide N-(5-benzyl-6,7-dihydro-4H-thiaz…

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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) 4.35 11.41 -50.32 2 4 1 46 402.902 4 ↓
Mid Mid (pH 6-8) 4.35 9.14 -16.12 1 4 0 45 401.894 4 ↓

Parameters Provided:

ring.id = 84811
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 = 84811 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=84811&filter.purchasability=annotated

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