UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-3-ethyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 1.84 7.16 -48.39 2 3 1 37 273.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-3-ethyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 1.84 7.21 -41.23 2 3 1 37 273.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-3-methyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 1.51 6.81 -34.84 2 3 1 37 259.373 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-3-methyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

Find On: PubMed — Wikipedia — Google

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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) 1.51 6.63 -40.43 2 3 1 37 259.373 1 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-3-propyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 2.40 7.91 -48.67 2 3 1 37 287.427 3 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-3-propyl-3-piperidyl]methanone 3,4-dihydro-1H-isoquinolin-2-yl-…

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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) 2.40 7.95 -41.41 2 3 1 37 287.427 3 ↓

Analogs

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Popular Name: [(3S)-3-ethyl-3-piperidyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone [(3S)-3-ethyl-3-piperidyl]-(7-hy…

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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) 1.34 4.3 -49.72 3 4 1 57 289.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-ethyl-3-piperidyl]-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone [(3R)-3-ethyl-3-piperidyl]-(7-hy…

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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) 1.34 4.34 -43.82 3 4 1 57 289.399 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-3-methyl-3-piperidyl]methanone (7-hydroxy-3,4-dihydro-1H-isoqui…

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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) 1.00 3.95 -37.01 3 4 1 57 275.372 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-3-methyl-3-piperidyl]methanone (7-hydroxy-3,4-dihydro-1H-isoqui…

Find On: PubMed — Wikipedia — Google

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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) 1.00 3.78 -43.3 3 4 1 57 275.372 1 ↓

Analogs

41065234
41065234
41065235
41065235
41065236
41065236
41065265
41065265
4777363
4777363

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-3-piperidyl]methanone (7-hydroxy-3,4-dihydro-1H-isoqui…

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) 0.76 3.54 -45.82 3 4 1 57 261.345 1 ↓

Analogs

41065234
41065234
41065235
41065235
41065236
41065236
41065265
41065265
4777363
4777363

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-3-piperidyl]methanone (7-hydroxy-3,4-dihydro-1H-isoqui…

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) 0.76 3.7 -48.84 3 4 1 57 261.345 1 ↓

Parameters Provided:

ring.id = 154911
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 = 154911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=154911&filter.purchasability=annotated

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