UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35499262
35499262
21585701
21585701
21706405
21706405
21706411
21706411

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Popular Name: (5S,10R)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-10-methyl-1,3 (5S,10R)-3-[2-[(3S)-3-(4-methoxy…

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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) 4.02 11.19 -16.06 1 8 0 91 474.561 5 ↓

Analogs

21585701
21585701
21706405
21706405
21706411
21706411

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,10R)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl]-10-methyl-1,3 (5R,10R)-3-[2-[(3S)-3-(4-methoxy…

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Activity (Go SEA)

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) 4.02 10.79 -17.04 1 8 0 91 474.561 5 ↓

Analogs

35499259
35499259
35499262
35499262
20794666
20794666
20794669
20794669

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Popular Name: 2-[2-[(5S)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]-2,4-diazaspiro[4.5]dec 2-[2-[(5S)-5-(4-methoxyphenyl)-3…

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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) 3.78 10.35 -17.47 1 8 0 91 460.534 5 ↓

Analogs

35499259
35499259
35499262
35499262
20794666
20794666
20794669
20794669

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]-2,4-diazaspiro[4.5]dec 2-[2-[(5R)-5-(4-methoxyphenyl)-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.78 10.38 -17.55 1 8 0 91 460.534 5 ↓

Parameters Provided:

ring.id = 17874
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 = 17874 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17874&filter.purchasability=annotated

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