UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-8-azaspiro[4.5]decane 8-[[(2R,3aS,7aR)-2,3,3a,4,5,6,7,…

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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) 4.80 10.27 -119.85 3 2 2 21 278.484 2 ↓
Hi High (pH 8-9.5) 4.80 9.07 -32.46 2 2 1 16 277.476 2 ↓
Hi High (pH 8-9.5) 4.80 7.91 -32.18 2 2 1 20 277.476 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-8-azaspiro[4.5]decane 8-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,…

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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) 4.80 10.27 -119.24 3 2 2 21 278.484 2 ↓
Hi High (pH 8-9.5) 4.80 9.19 -31.51 2 2 1 16 277.476 2 ↓
Hi High (pH 8-9.5) 4.80 8.3 -31.16 2 2 1 20 277.476 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-8-azaspiro[4.5]decane 8-[[(2R,3aR,7aR)-2,3,3a,4,5,6,7,…

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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) 4.80 10.43 -119.17 3 2 2 21 278.484 2 ↓
Hi High (pH 8-9.5) 4.80 9.27 -33.13 2 2 1 16 277.476 2 ↓
Hi High (pH 8-9.5) 4.80 8.08 -31.81 2 2 1 20 277.476 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-8-azaspiro[4.5]decane 8-[[(2R,3aR,7aS)-2,3,3a,4,5,6,7,…

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) 4.80 10.19 -119.62 3 2 2 21 278.484 2 ↓
Hi High (pH 8-9.5) 4.80 9.11 -31.43 2 2 1 16 277.476 2 ↓
Hi High (pH 8-9.5) 4.80 8.26 -31.77 2 2 1 20 277.476 2 ↓

Parameters Provided:

ring.id = 320213
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 = 320213 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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