UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12025035
12025035
20993307
20993307
20993311
20993311

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

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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) 1.68 -0.96 -60.91 2 7 1 77 393.515 5 ↓

Analogs

20993307
20993307
20993311
20993311
12025030
12025030

Draw Identity 99% 90% 80% 70%

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

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) 1.68 -0.97 -60.76 2 7 1 77 393.515 5 ↓

Parameters Provided:

ring.id = 76910
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 = 76910 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76910&filter.purchasability=annotated

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