UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S,6R)-5-[(1R,9aS)-2-ethyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-methylpr (5S,6R)-5-[(1R,9aS)-2-ethyl-1,3,…

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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) 2.70 2.87 -47.36 2 7 -1 95 383.472 4 ↓
Mid Mid (pH 6-8) 3.07 5.27 -8.92 3 7 0 89 384.48 4 ↓
Mid Mid (pH 6-8) 2.14 3.63 -40.89 2 7 -1 95 383.472 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-5-[(1R,9aS)-2-methyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1S)-1-methylp (5S,6R)-5-[(1R,9aS)-2-methyl-1,3…

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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) 2.32 1.97 -47.23 2 7 -1 95 369.445 3 ↓
Mid Mid (pH 6-8) 2.69 4.35 -9.23 3 7 0 89 370.453 3 ↓
Lo Low (pH 4.5-6) 2.32 3.41 -34.83 3 7 0 96 370.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-5-[(1R,9aS)-2-methyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-1-yl]-6-hydroxy-1-[(1R)-1-methylp (5S,6S)-5-[(1R,9aS)-2-methyl-1,3…

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) 2.32 0.54 -47.12 2 7 -1 95 369.445 3 ↓
Hi High (pH 8-9.5) 1.77 1.92 -47.19 2 7 -1 95 369.445 3 ↓
Mid Mid (pH 6-8) 2.69 2.98 -8.72 3 7 0 89 370.453 3 ↓

Parameters Provided:

ring.id = 591065
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 = 591065 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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