UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-(3-hydroxyprop-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(3-hydroxyprop-1-ynyl)-3-pyri…

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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) -0.13 3.97 -10.33 1 4 0 53 276.361 1 ↓

Analogs

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Popular Name: [5-(4-hydroxybut-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(4-hydroxybut-1-ynyl)-3-pyrid…

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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) 0.14 4.74 -9.66 1 4 0 53 290.388 2 ↓

Analogs

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Popular Name: (E)-3-[5-(1,4-thiazepane-4-carbonyl)-3-pyridyl]prop-2-enoic (E)-3-[5-(1,4-thiazepane-4-carbo…

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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) 0.10 7 -46.37 0 5 -1 73 291.352 3 ↓

Analogs

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Popular Name: [5-(3-aminoprop-1-ynyl)-3-pyridyl]-(1,4-thiazepan-4-yl)methanone [5-(3-aminoprop-1-ynyl)-3-pyridy…

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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) -0.69 4.68 -60.75 3 4 1 61 276.385 1 ↓
Mid Mid (pH 6-8) -0.69 4.27 -8.65 2 4 0 59 275.377 1 ↓

Analogs

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Popular Name: (2-chloro-3-pyridyl)-(1,4-thiazepan-4-yl)methanone (2-chloro-3-pyridyl)-(1,4-thiaze…

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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) 1.29 5.66 -12.41 0 3 0 33 256.758 1 ↓

Analogs

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Popular Name: (5,6-dichloro-3-pyridyl)-(1,4-thiazepan-4-yl)methanone (5,6-dichloro-3-pyridyl)-(1,4-th…

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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) 1.95 6.05 -7.18 0 3 0 33 291.203 1 ↓

Analogs

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Popular Name: (5-amino-2-methyl-3-pyridyl)-(1,4-thiazepan-4-yl)methanone (5-amino-2-methyl-3-pyridyl)-(1,…

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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 3.66 -9.21 2 4 0 59 251.355 1 ↓
Lo Low (pH 4.5-6) 0.34 4.07 -35.37 3 4 1 60 252.363 1 ↓

Analogs

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Popular Name: 5-(1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic 5-(1,4-thiazepane-4-carbonyl)pyr…

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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) -0.03 5.73 -50.32 0 5 -1 73 265.314 2 ↓

Parameters Provided:

ring.id = 3339
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 = 3339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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