UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40171536
40171536
40171537
40171537
40171554
40171554
40171555
40171555
40171556
40171556

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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) 4.61 -1.08 -12.37 1 6 0 81 467.616 8 ↓

Analogs

12016952
12016952
40171536
40171536
40171537
40171537
40171554
40171554
40171555
40171555

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Popular Name: methyl 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) 4.62 -0.49 -12 1 6 0 81 453.589 7 ↓

Analogs

40171536
40171536
40171537
40171537
40171554
40171554
40171555
40171555
40171556
40171556

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 4.62 -0.49 -12.01 1 6 0 81 453.589 7 ↓

Analogs

40171534
40171534
40171535
40171535
40171546
40171546
40171547
40171547
40171920
40171920

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Popular Name: 2-[[2-(2-methyl-6-phenyl-pyrimidin-4-yl)sulfanylacetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-car 2-[[2-(2-methyl-6-phenyl-pyrimid…

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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 -5.07 -14.24 3 6 0 98 438.578 6 ↓

Parameters Provided:

ring.id = 74818
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 = 74818 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74818&filter.purchasability=annotated

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