UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(4-hydroxy-5,6-dimethyl-thieno[3,2-e]pyrimidin-2-yl)sulfanyl-N-[4-[(5-methylisoxazol-3-yl)sulfamoy 2-(4-hydroxy-5,6-dimethyl-thieno…

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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) 3.22 4.79 -66.36 2 10 -1 149 504.595 7 ↓
Hi High (pH 8-9.5) 3.67 3.48 -104.35 1 10 -2 152 503.587 7 ↓
Lo Low (pH 4.5-6) 3.22 4.78 -28.68 3 10 0 147 505.603 7 ↓

Analogs

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Popular Name: 5-methyl-2-[2-[4-[(5-methylisoxazol-3-yl)sulfamoyl]anilino]-2-oxo-ethyl]sulfanyl-4-oxo-3H-thieno[2,3 5-methyl-2-[2-[4-[(5-methylisoxa…

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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) 2.81 4.62 -109.86 2 12 -2 189 533.569 8 ↓
Hi High (pH 8-9.5) 3.26 3.41 -164.09 1 12 -3 192 532.561 8 ↓
Lo Low (pH 4.5-6) 2.81 4.61 -67.27 3 12 -1 187 534.577 8 ↓

Parameters Provided:

ring.id = 149442
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 = 149442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149442&filter.purchasability=annotated

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