UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11838647
11838647
23128415
23128415
23128416
23128416

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Popular Name: 3,5-dimethyl-N-[(1R)-3-methyl-1-[7-(5-quinolylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] 3,5-dimethyl-N-[(1R)-3-methyl-1-…

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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) 4.65 0.13 -64.94 2 7 1 77 497.667 7 ↓

Analogs

23128415
23128415
23128416
23128416
11838645
11838645

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-dimethyl-N-[(1S)-3-methyl-1-[7-(5-quinolylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,5-d][1,4] 3,5-dimethyl-N-[(1S)-3-methyl-1-…

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) 4.65 0.14 -65.25 2 7 1 77 497.667 7 ↓

Parameters Provided:

ring.id = 57766
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 = 57766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=57766&filter.purchasability=annotated

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