UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3S,6R)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3S,6R)-6-methy…

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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) 1.86 4.82 -45.26 2 4 1 38 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 5.79 -42.08 2 4 1 35 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 3.56 -6.23 1 4 0 34 290.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3S,6S)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3S,6S)-6-methy…

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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) 1.86 5.12 -44.46 2 4 1 38 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 6.05 -42.04 2 4 1 35 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 3.83 -6.27 1 4 0 34 290.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3R,6R)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3R,6R)-6-methy…

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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) 1.86 4.91 -45 2 4 1 38 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 6.05 -40.9 2 4 1 35 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 3.64 -6.07 1 4 0 34 290.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3R,6S)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3R,6S)-6-methy…

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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) 1.86 4.61 -45.73 2 4 1 38 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 5.78 -40.82 2 4 1 35 291.415 3 ↓
Hi High (pH 8-9.5) 1.86 3.37 -6.08 1 4 0 34 290.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6R)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 2-[(3S,6R)-6-methyl-3-piperidyl]…

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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) 2.24 5.63 -39.63 2 2 1 20 231.363 1 ↓
Hi High (pH 8-9.5) 2.24 4.37 -2.4 1 2 0 15 230.355 1 ↓
Lo Low (pH 4.5-6) 2.24 7.86 -113.08 3 2 2 21 232.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6S)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 2-[(3S,6S)-6-methyl-3-piperidyl]…

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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) 2.24 5.92 -38.77 2 2 1 20 231.363 1 ↓
Hi High (pH 8-9.5) 2.24 4.64 -2.39 1 2 0 15 230.355 1 ↓
Lo Low (pH 4.5-6) 2.24 8.15 -113.56 3 2 2 21 232.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6R)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 2-[(3R,6R)-6-methyl-3-piperidyl]…

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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) 2.24 5.72 -39.22 2 2 1 20 231.363 1 ↓
Hi High (pH 8-9.5) 2.24 4.46 -2.33 1 2 0 15 230.355 1 ↓
Lo Low (pH 4.5-6) 2.24 6.86 -33.71 2 2 1 16 231.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6S)-6-methyl-3-piperidyl]-3,4-dihydro-1H-isoquinoline 2-[(3R,6S)-6-methyl-3-piperidyl]…

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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) 2.24 5.42 -39.96 2 2 1 20 231.363 1 ↓
Hi High (pH 8-9.5) 2.24 4.18 -2.19 1 2 0 15 230.355 1 ↓
Lo Low (pH 4.5-6) 2.24 7.84 -113.07 3 2 2 21 232.371 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3R)-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3R)-3-piperidy…

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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) 1.18 4.4 -46.18 2 4 1 38 277.388 3 ↓
Mid Mid (pH 6-8) 1.18 6.63 -122.25 3 4 2 40 278.396 3 ↓
Mid Mid (pH 6-8) 1.18 5.29 -40.51 2 4 1 35 277.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6,7-dimethoxy-2-[(3S)-3-piperidyl]-3,4-dihydro-1H-isoquinoline 6,7-dimethoxy-2-[(3S)-3-piperidy…

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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) 1.18 4.24 -46.1 2 4 1 38 277.388 3 ↓
Mid Mid (pH 6-8) 1.18 6.64 -122.13 3 4 2 40 278.396 3 ↓
Mid Mid (pH 6-8) 1.18 5.29 -41.52 2 4 1 35 277.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-Piperidinyl)-1,2,3,4-tetrahydroisoquinolinedihydrochloride 2-(3-Piperidinyl)-1,2,3,4-tetrah…

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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) 1.56 5.2 -40.53 2 2 1 20 217.336 1 ↓
Mid Mid (pH 6-8) 1.56 7.43 -113.26 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-Piperidinyl)-1,2,3,4-tetrahydroisoquinolinedihydrochloride 2-(3-Piperidinyl)-1,2,3,4-tetrah…

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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) 1.56 5.06 -40.45 2 2 1 20 217.336 1 ↓
Mid Mid (pH 6-8) 1.56 7.45 -113.25 3 2 2 21 218.344 1 ↓

Parameters Provided:

ring.id = 316190
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 = 316190 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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