UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl ethyl

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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) 1.67 6.99 -19.08 2 9 0 126 406.493 8 ↓

Analogs

32909011
32909011
48253739
48253739
3415997
3415997
12546548
12546548

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Popular Name: 4-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethyl-thieno[2,3-d]pyrimidine 4-[(4-allyl-1,2,4-triazol-3-yl)s…

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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) 2.80 10.66 -15.95 0 5 0 57 303.416 4 ↓

Analogs

4198378
4198378

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Popular Name: 4-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]thieno[3,2-e]pyrimidine 4-[(4-allyl-1,2,4-triazol-3-yl)s…

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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) 2.20 9.4 -15.23 0 5 0 57 275.362 4 ↓

Parameters Provided:

ring.id = 94931
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 = 94931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94931&filter.purchasability=annotated

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