UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42420329
42420329
42690513
42690513
42797056
42797056

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Popular Name: 6-(4-methyl-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic 6-(4-methyl-1,4-diazepane-1-carb…

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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) 0.01 7.36 -47.53 1 6 0 78 263.297 2 ↓

Analogs

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Popular Name: isobutyl isobutyl

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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) 1.56 8.52 -9.35 0 6 0 63 305.378 4 ↓

Analogs

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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) 0.22 6.13 -10.02 0 6 0 63 263.297 2 ↓

Analogs

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Popular Name: 2-[4-(6-methylpyridine-2-carbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynyl-acetamide 2-[4-(6-methylpyridine-2-carbony…

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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) 0.19 7.22 -43.31 2 6 1 67 315.397 4 ↓
Hi High (pH 8-9.5) 0.19 5.56 -12.97 1 6 0 66 314.389 4 ↓

Analogs

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Popular Name: (4-ethylsulfonyl-1,4-diazepan-1-yl)-(2-pyridyl)methanone (4-ethylsulfonyl-1,4-diazepan-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) 0.12 4.34 -21.31 0 6 0 71 297.38 3 ↓

Analogs

37038812
37038812
37038813
37038813

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Popular Name: 2-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(pyridine-2-carbonyl)-1,4-d…

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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) -0.90 3.82 -43.38 3 6 1 81 263.321 3 ↓
Hi High (pH 8-9.5) -0.90 2.17 -13.9 2 6 0 80 262.313 3 ↓

Analogs

41678248
41678248

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Popular Name: 1-[4-(3,6-dichloropyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(3,6-dichloropyridine-2-car…

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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) 1.77 7.1 -11.71 0 5 0 54 316.188 1 ↓

Parameters Provided:

ring.id = 111891
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 = 111891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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