UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(1-isopropylsulfonyl-4-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) 1.97 6.82 -18.28 0 5 0 58 350.484 3 ↓

Analogs

12825265
12825265

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Popular Name: 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethyl-piperidine-1-sulfonamide 4-(3,4-dihydro-1H-isoquinoline-2…

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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) 1.24 5.63 -13.8 0 6 0 61 351.472 3 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(4-methyl-4-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 6.57 -40.14 2 3 1 37 259.373 1 ↓

Analogs

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Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-4-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 3.72 -42.56 3 4 1 57 275.372 1 ↓

Analogs

15856112
15856112

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(4-ethyl-4-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 7.1 -45.23 2 3 1 37 273.4 2 ↓

Analogs

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Popular Name: 3,4-dihydro-1H-isoquinolin-2-yl-(4-propyl-4-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 7.86 -45.49 2 3 1 37 287.427 3 ↓

Analogs

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

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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 4.24 -46.57 3 4 1 57 289.399 2 ↓

Analogs

41065241
41065241
41065265
41065265
59688170
59688170
32921812
32921812
1179475
1179475

Draw Identity 99% 90% 80% 70%

Popular Name: (7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-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) 0.76 3.58 -50.92 3 4 1 57 261.345 1 ↓

Parameters Provided:

ring.id = 55474
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 = 55474 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=55474&filter.purchasability=annotated

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