UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32445817
32445817
32445818
32445818
32445939
32445939
32445940
32445940
40080551
40080551

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-methyl-3-nitro-benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 3.67 11.06 -59.37 2 6 1 79 368.457 5 ↓
Mid Mid (pH 6-8) 3.67 8.84 -14.41 1 6 0 78 367.449 5 ↓

Analogs

32369130
32369130
25461113
25461113

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2,4,5-trimethoxy-benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 3.54 9.78 -47.73 2 6 1 61 399.511 7 ↓
Mid Mid (pH 6-8) 3.54 7.68 -13.03 1 6 0 60 398.503 7 ↓

Analogs

25462337
25462337

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Popular Name: 2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-4-fluoro-benzamide 2-chloro-N-[2-(3,4-dihydro-1H-is…

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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) 4.13 10.71 -50.19 2 3 1 34 361.868 4 ↓
Mid Mid (pH 6-8) 4.13 8.49 -9.74 1 3 0 32 360.86 4 ↓

Analogs

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Popular Name: 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-4-fluoro-benzamide 2-bromo-N-[2-(3,4-dihydro-1H-iso…

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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) 4.26 10.83 -49.76 2 3 1 34 406.319 4 ↓
Mid Mid (pH 6-8) 4.26 8.61 -9.28 1 3 0 32 405.311 4 ↓

Analogs

32733970
32733970
32733972
32733972
15627421
15627421
16599651
16599651
16599650
16599650

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Popular Name: 2,4-dichloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-5-fluoro-benzamide 2,4-dichloro-N-[2-(3,4-dihydro-1…

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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) 4.74 11.22 -47.18 2 3 1 34 396.313 4 ↓
Mid Mid (pH 6-8) 4.74 9 -7.36 1 3 0 32 395.305 4 ↓

Analogs

30318688
30318688

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Popular Name: 2-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-5-fluoro-benzamide 2-bromo-N-[2-(3,4-dihydro-1H-iso…

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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) 4.26 10.83 -44.71 2 3 1 34 406.319 4 ↓
Mid Mid (pH 6-8) 4.26 8.6 -7.89 1 3 0 32 405.311 4 ↓

Analogs

30318479
30318479
30319960
30319960
31338072
31338072
25461156
25461156

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-3-fluoro-4-methyl-benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 3.90 10.86 -50.84 2 3 1 34 341.45 4 ↓
Mid Mid (pH 6-8) 3.90 8.63 -11.31 1 3 0 32 340.442 4 ↓

Analogs

30363334
30363334
25461047
25461047
25459850
25459850

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-3-methoxy-4-methyl-benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 3.80 10.17 -48.27 2 4 1 43 353.486 5 ↓
Mid Mid (pH 6-8) 3.80 7.94 -10.7 1 4 0 42 352.478 5 ↓

Analogs

29909390
29909390
29909394
29909394
30363304
30363304
57763740
57763740
25461047
25461047

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Popular Name: 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-3,5-dimethoxy-benzamide 4-bromo-N-[2-(3,4-dihydro-1H-iso…

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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) 4.14 9.51 -52.92 2 5 1 52 448.381 6 ↓
Mid Mid (pH 6-8) 4.14 7.28 -11.17 1 5 0 51 447.373 6 ↓

Analogs

31339011
31339011

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Popular Name: 4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-fluoro-benzamide 4-bromo-N-[2-(3,4-dihydro-1H-iso…

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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) 4.26 10.84 -51.79 2 3 1 34 406.319 4 ↓
Mid Mid (pH 6-8) 4.26 8.61 -11.59 1 3 0 32 405.311 4 ↓

Analogs

30318466
30318466

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Popular Name: 5-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-fluoro-benzamide 5-chloro-N-[2-(3,4-dihydro-1H-is…

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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) 4.13 10.74 -46.78 2 3 1 34 361.868 4 ↓
Mid Mid (pH 6-8) 4.13 8.51 -10.33 1 3 0 32 360.86 4 ↓

Analogs

29911384
29911384
29911388
29911388

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-methoxy-5-sulfamoyl-benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 2.59 5.58 -50.23 4 7 1 103 418.539 6 ↓
Mid Mid (pH 6-8) 2.59 3.36 -19.57 3 7 0 102 417.531 6 ↓

Analogs

25460848
25460848

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Popular Name: 2-(difluoromethoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]benzamide 2-(difluoromethoxy)-N-[2-(3,4-di…

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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) 4.48 10.99 -50.3 2 4 1 43 375.439 6 ↓
Mid Mid (pH 6-8) 4.48 8.76 -13.04 1 4 0 42 374.431 6 ↓

Analogs

30318484
30318484

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Popular Name: 4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-fluoro-benzamide 4-chloro-N-[2-(3,4-dihydro-1H-is…

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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) 4.13 10.74 -51.81 2 3 1 34 361.868 4 ↓
Mid Mid (pH 6-8) 4.13 8.51 -11.74 1 3 0 32 360.86 4 ↓

Analogs

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Popular Name: 5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-fluoro-benzamide 5-bromo-N-[2-(3,4-dihydro-1H-iso…

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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) 4.26 10.84 -46.49 2 3 1 34 406.319 4 ↓
Mid Mid (pH 6-8) 4.26 8.61 -10.1 1 3 0 32 405.311 4 ↓

Analogs

25461413
25461413
25461087
25461087

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]benzene-1,3-dicarboxamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 2.16 6.75 -54.81 4 5 1 77 352.458 5 ↓
Mid Mid (pH 6-8) 2.16 4.66 -18.82 3 5 0 75 351.45 5 ↓

Analogs

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 4.23 12.04 -50.63 2 7 1 89 452.453 8 ↓
Mid Mid (pH 6-8) 4.23 9.94 -16.56 1 7 0 87 451.445 8 ↓

Analogs

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-2-(2-dimethylaminoethyloxy)benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 3.95 12.86 -83.2 3 5 2 47 397.563 8 ↓
Hi High (pH 8-9.5) 3.95 8.26 -12.34 1 5 0 45 395.547 8 ↓
Mid Mid (pH 6-8) 3.95 10.77 -34.32 2 5 1 46 396.555 8 ↓

Analogs

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(propanoylamino)benzamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 2.58 8.63 -56.53 3 5 1 63 352.458 6 ↓
Mid Mid (pH 6-8) 2.58 6.36 -21.45 2 5 0 61 351.45 6 ↓

Parameters Provided:

ring.id = 64131
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 = 64131 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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