UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42460292
42460292
42460293
42460293
42781719
42781719
42781720
42781720
20072075
20072075

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]morpholine 4-[[(2R,3aR,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) 2.76 3.46 -34.4 2 3 1 29 225.356 2 ↓
Mid Mid (pH 6-8) 2.76 5.84 -116.56 3 3 2 30 226.364 2 ↓

Analogs

42460292
42460292
42460293
42460293
42781719
42781719
42781720
42781720
20072075
20072075

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]morpholine 4-[[(2R,3aR,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) 2.76 3.61 -34.46 2 3 1 29 225.356 2 ↓
Mid Mid (pH 6-8) 2.76 5.62 -117 3 3 2 30 226.364 2 ↓

Analogs

20072075
20072075
36232709
36232709
36232710
36232710

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6S)-4-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-2,6-dimethyl-morpholine (2S,6S)-4-[[(2S,3aS,7aS)-2,3,3a,…

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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) 3.49 5.29 -35.39 2 3 1 29 253.41 2 ↓
Mid Mid (pH 6-8) 3.49 7.3 -118.23 3 3 2 30 254.418 2 ↓

Analogs

20072075
20072075

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-4-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-2,2,6-trimethyl-morpholine (6R)-4-[[(2S,3aS,7aS)-2,3,3a,4,5…

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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) 3.93 5.85 -35.88 2 3 1 29 267.437 2 ↓
Mid Mid (pH 6-8) 3.93 7.93 -119.66 3 3 2 30 268.445 2 ↓

Analogs

20072075
20072075

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-4-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-2,2,6-trimethyl-morpholine (6S)-4-[[(2S,3aS,7aS)-2,3,3a,4,5…

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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) 3.93 5.9 -35.91 2 3 1 29 267.437 2 ↓
Mid Mid (pH 6-8) 3.93 7.94 -119.69 3 3 2 30 268.445 2 ↓

Analogs

35776869
35776869
35776872
35776872
36326886
36326886
36326887
36326887
35787435
35787435

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-3,3-dimethyl-morpholine 4-[[(2S,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) 3.57 4.79 -34.25 2 3 1 29 253.41 2 ↓
Mid Mid (pH 6-8) 3.57 6.33 -109.4 3 3 2 30 254.418 2 ↓

Analogs

35776869
35776869
35776872
35776872
36326886
36326886
36326887
36326887
35787435
35787435

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-3,3-dimethyl-morpholine 4-[[(2R,3aS,7aS)-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) 3.57 4.25 -36.9 2 3 1 29 253.41 2 ↓
Mid Mid (pH 6-8) 3.57 6.23 -110.34 3 3 2 30 254.418 2 ↓

Parameters Provided:

ring.id = 542965
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 = 542965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=542965&filter.purchasability=annotated

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