UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37468807
37468807
37468810
37468810
37468812
37468812
37468814
37468814
35661363
35661363

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-ethyl-N-[[(3S)-te…

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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) 3.10 6.15 -38.95 2 4 1 46 281.42 4 ↓

Analogs

37468807
37468807
37468810
37468810
37468812
37468812
37468814
37468814
35661363
35661363

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3aS,7aS)-N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2S,3aS,7aS)-N-ethyl-N-[[(3R)-te…

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) 3.10 6.09 -38.33 2 4 1 46 281.42 4 ↓

Analogs

37468807
37468807
37468810
37468810
37468812
37468812
37468814
37468814
35661363
35661363

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-ethyl-N-[[(3S)-te…

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) 3.10 6 -35.64 2 4 1 46 281.42 4 ↓

Analogs

37468807
37468807
37468810
37468810
37468812
37468812
37468814
37468814
35661363
35661363

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3aS,7aS)-N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-c (2R,3aS,7aS)-N-ethyl-N-[[(3R)-te…

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) 3.10 5.96 -38.68 2 4 1 46 281.42 4 ↓

Parameters Provided:

ring.id = 580290
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 = 580290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580290&filter.purchasability=annotated

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