UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl)propyl]-1-pyrroli N-[(1S)-2-methyl-1-(6,7,8,9-tetr…

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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) 1.74 8.28 -97.58 4 7 2 81 390.576 5 ↓
Hi High (pH 8-9.5) 1.74 6.04 -55.78 3 7 1 80 389.568 5 ↓
Hi High (pH 8-9.5) 1.74 5.33 -7.64 2 7 0 75 388.56 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[3,4-g][1,4]diazepin-3-yl)propyl]-1-pyrroli N-[(1R)-2-methyl-1-(6,7,8,9-tetr…

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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) 1.74 8.07 -95.84 4 7 2 81 390.576 5 ↓
Hi High (pH 8-9.5) 1.74 5.9 -56.48 3 7 1 80 389.568 5 ↓
Hi High (pH 8-9.5) 1.74 4.83 -8.23 2 7 0 75 388.56 5 ↓

Parameters Provided:

ring.id = 564534
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 = 564534 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564534&filter.purchasability=annotated

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