UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

57591
57591
57594
57594

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Popular Name: 2,3-Di(4-pyridyl)-2,3-butanediol 2,3-Di(4-pyridyl)-2,3-butanediol

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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) 0.53 1.59 -8.9 2 4 0 66 244.294 3 ↓
Lo Low (pH 4.5-6) 0.53 1.69 -42.68 3 4 1 67 245.302 3 ↓
Lo Low (pH 4.5-6) 0.53 2.13 -82.67 4 4 2 69 246.31 3 ↓

Analogs

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Popular Name: (1R)-2-(2-amino-4-pyridyl)-1-(4-pyridyl)ethanol (1R)-2-(2-amino-4-pyridyl)-1-(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) 0.18 2.26 -35.91 4 4 1 73 216.264 3 ↓
Mid Mid (pH 6-8) 0.18 1.79 -9.39 3 4 0 72 215.256 3 ↓
Lo Low (pH 4.5-6) 0.18 2.72 -79.09 5 4 2 75 217.272 3 ↓

Analogs

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Popular Name: (1S)-2-(2-amino-4-pyridyl)-1-(4-pyridyl)ethanol (1S)-2-(2-amino-4-pyridyl)-1-(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) 0.18 2.29 -35.93 4 4 1 73 216.264 3 ↓
Mid Mid (pH 6-8) 0.18 1.81 -9.33 3 4 0 72 215.256 3 ↓
Lo Low (pH 4.5-6) 0.18 2.74 -79.15 5 4 2 75 217.272 3 ↓

Analogs

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Popular Name: 4-[(2R)-2-amino-2-(4-pyridyl)ethyl]pyridin-2-amine 4-[(2R)-2-amino-2-(4-pyridyl)eth…

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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) -1.52 2.45 -33.34 5 4 1 79 215.28 3 ↓
Hi High (pH 8-9.5) -1.52 1.97 -7.54 4 4 0 78 214.272 3 ↓
Mid Mid (pH 6-8) -1.52 2.76 -110.71 6 4 2 81 216.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-2-amino-2-(4-pyridyl)ethyl]pyridin-2-amine 4-[(2S)-2-amino-2-(4-pyridyl)eth…

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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) -1.52 2.43 -36.2 5 4 1 79 215.28 3 ↓
Hi High (pH 8-9.5) -1.52 1.96 -7.34 4 4 0 78 214.272 3 ↓
Mid Mid (pH 6-8) -1.52 2.76 -110.34 6 4 2 81 216.288 3 ↓

Parameters Provided:

ring.id = 100581
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 = 100581 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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