UCSF
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Analogs

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Popular Name: 6-chloro-N-(1,1-dioxothian-4-yl)pyrimidin-4-amine 6-chloro-N-(1,1-dioxothian-4-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) 0.80 2.03 -14.9 1 5 0 72 261.734 2 ↓

Analogs

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Popular Name: 2-chloro-N-(1,1-dioxothian-4-yl)-6-methyl-pyrimidin-4-amine 2-chloro-N-(1,1-dioxothian-4-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) 1.22 2.02 -17.26 1 5 0 72 275.761 2 ↓

Analogs

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Popular Name: 6-chloro-N-(1,1-dioxothian-4-yl)-2-methyl-pyrimidin-4-amine 6-chloro-N-(1,1-dioxothian-4-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) 0.89 1.98 -15.05 1 5 0 72 275.761 2 ↓

Analogs

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Popular Name: N-(1,1-dioxothian-4-yl)-2-isopropyl-6-methyl-pyrimidin-4-amine N-(1,1-dioxothian-4-yl)-2-isopro…

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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) 1.37 3.86 -41.32 2 5 1 73 284.405 3 ↓
Mid Mid (pH 6-8) 1.37 3.37 -15.66 1 5 0 72 283.397 3 ↓

Analogs

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Popular Name: N-(1,1-dioxothian-4-yl)-2-methyl-pyrimidin-4-amine N-(1,1-dioxothian-4-yl)-2-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) -0.13 1.56 -15.84 1 5 0 72 241.316 2 ↓
Mid Mid (pH 6-8) -0.13 2 -46.27 2 5 1 73 242.324 2 ↓

Parameters Provided:

ring.id = 21850
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 = 21850 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=21850&filter.purchasability=annotated

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