UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11975734
11975734
20452675
20452675
20452677
20452677

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

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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) 0.21 -4.6 -63.52 2 8 1 94 379.51 6 ↓
Lo Low (pH 4.5-6) 0.21 -4.54 -140.53 3 8 2 95 380.518 6 ↓

Analogs

20452675
20452675
20452677
20452677
11975729
11975729

Draw Identity 99% 90% 80% 70%

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

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) 0.21 -4.62 -68.99 2 8 1 94 379.51 6 ↓
Lo Low (pH 4.5-6) 0.21 -4.5 -145.44 3 8 2 95 380.518 6 ↓

Parameters Provided:

ring.id = 62856
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 = 62856 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62856&filter.purchasability=annotated

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