UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(adamantan-1-yl)-6-methylpyrimidin-2-amine 4-(adamantan-1-yl)-6-methylpyrim…

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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) 3.40 8.14 -5.39 2 3 0 52 243.354 1 ↓
Mid Mid (pH 6-8) 3.40 8.57 -28.86 3 3 1 53 244.362 1 ↓
Lo Low (pH 4.5-6) 3.40 8.48 -26.64 3 3 1 53 244.362 1 ↓

Analogs

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Popular Name: 2-[4-(1-adamantyl)pyrimidin-2-yl]sulfanylethanamine 2-[4-(1-adamantyl)pyrimidin-2-yl…

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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) 3.44 6.93 -46.44 3 3 1 53 290.456 4 ↓

Analogs

15937104
15937104

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Popular Name: (2R)-3-[4-(1-adamantyl)pyrimidin-2-yl]sulfanyl-2-amino-propanoic (2R)-3-[4-(1-adamantyl)pyrimidin…

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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 6.77 -39.98 3 5 0 94 333.457 5 ↓

Analogs

15937102
15937102

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Popular Name: (2S)-3-[4-(1-adamantyl)pyrimidin-2-yl]sulfanyl-2-amino-propanoic (2S)-3-[4-(1-adamantyl)pyrimidin…

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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 6.73 -40.12 3 5 0 94 333.457 5 ↓

Analogs

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Popular Name: N-[4-(1-adamantyl)pyrimidin-2-yl]ethane-1,2-diamine N-[4-(1-adamantyl)pyrimidin-2-yl…

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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) 2.56 6.83 -45.6 4 4 1 65 273.404 4 ↓

Analogs

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Popular Name: N-[4-(1-adamantyl)pyrimidin-2-yl]propane-1,3-diamine N-[4-(1-adamantyl)pyrimidin-2-yl…

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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) 2.83 7.61 -45.96 4 4 1 65 287.431 5 ↓

Parameters Provided:

ring.id = 26816
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 = 26816 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=26816&filter.purchasability=annotated

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