UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(3,5-diisopropyl-4-methoxy-phenyl)-2-(3-methyl-2,6-dioxo-purin-7-yl)acetamide N-(3,5-diisopropyl-4-methoxy-phe…

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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 8.55 -22.4 2 9 0 111 413.478 6 ↓

Analogs

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Popular Name: 3-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]-4-methyl-benzoic 3-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 1.15 7.77 -80.75 1 10 -1 131 370.345 4 ↓
Mid Mid (pH 6-8) 1.15 8.26 -101.04 2 10 0 132 371.353 4 ↓

Analogs

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Popular Name: 3-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 3-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 0.75 6.92 -80.44 1 10 -1 131 356.318 4 ↓
Mid Mid (pH 6-8) 0.75 7.41 -101.17 2 10 0 132 357.326 4 ↓

Analogs

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Popular Name: 5-chloro-2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 5-chloro-2-[[2-(1,3-dimethyl-2,6…

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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 7.8 -55.51 1 10 -1 131 390.763 4 ↓
Mid Mid (pH 6-8) 1.56 8.29 -80.01 2 10 0 132 391.771 4 ↓

Analogs

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Popular Name: 5-bromo-2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 5-bromo-2-[[2-(1,3-dimethyl-2,6-…

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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) 1.70 7.89 -55.46 1 10 -1 131 435.214 4 ↓
Mid Mid (pH 6-8) 1.70 8.38 -79.88 2 10 0 132 436.222 4 ↓

Analogs

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Popular Name: 2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]-4,5-dimethoxy-benzoic 2-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 0.53 6.53 -58.49 1 12 -1 150 416.37 6 ↓
Mid Mid (pH 6-8) 0.53 7.01 -82.71 2 12 0 151 417.378 6 ↓

Analogs

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Popular Name: 2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 2-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 0.91 7.28 -59.24 1 10 -1 131 356.318 4 ↓
Mid Mid (pH 6-8) 0.91 7.77 -82.13 2 10 0 132 357.326 4 ↓

Analogs

3491880
3491880

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Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-(2-isopropyl-6-methyl-phenyl)acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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) 1.32 10.45 -19.05 1 8 0 91 369.425 4 ↓
Mid Mid (pH 6-8) 1.32 10.93 -55.08 2 8 1 92 370.433 4 ↓

Analogs

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Popular Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-(3-methylsulfanylphenyl)acetamide 2-(1,3-dimethyl-2,6-dioxo-purin-…

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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) 1.28 8.32 -21.7 1 8 0 91 359.411 4 ↓
Mid Mid (pH 6-8) 1.28 8.81 -55.85 2 8 1 92 360.419 4 ↓

Analogs

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Popular Name: N-(2-chloro-4-methyl-phenyl)-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetamide N-(2-chloro-4-methyl-phenyl)-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) 1.92 8.59 -17.39 1 8 0 91 361.789 3 ↓
Mid Mid (pH 6-8) 1.92 9.09 -54.28 2 8 1 92 362.797 3 ↓

Analogs

25070452
25070452
25070461
25070461
4112273
4112273

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Popular Name: butyl butyl

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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) 2.48 10.46 -22.49 1 10 0 117 413.434 8 ↓
Mid Mid (pH 6-8) 2.48 10.94 -60.38 2 10 1 118 414.442 8 ↓

Analogs

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Popular Name: N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetamide N-(2,5-difluorophenyl)-2-(1,3-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) 1.12 7.48 -19.38 1 8 0 91 349.297 3 ↓
Mid Mid (pH 6-8) 1.12 7.97 -55.81 2 8 1 92 350.305 3 ↓

Analogs

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Popular Name: 2-[[2-(8-chloro-1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]terephthalic 2-[[2-(8-chloro-1,3-dimethyl-2,6…

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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) 1.80 6.66 -105.04 1 12 -2 171 433.764 5 ↓

Analogs

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Popular Name: 4-chloro-2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 4-chloro-2-[[2-(1,3-dimethyl-2,6…

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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 7.81 -54.35 1 10 -1 131 390.763 4 ↓
Mid Mid (pH 6-8) 1.56 8.3 -77.04 2 10 0 132 391.771 4 ↓

Analogs

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Popular Name: 4-chloro-3-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzoic 4-chloro-3-[[2-(1,3-dimethyl-2,6…

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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) 1.38 7.57 -66.53 1 10 -1 131 390.763 4 ↓
Mid Mid (pH 6-8) 1.38 8.06 -85.89 2 10 0 132 391.771 4 ↓

Analogs

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Popular Name: 5-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzene-1,3-dicarboxylic 5-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 0.62 6.53 -130.7 1 12 -2 171 399.319 5 ↓
Mid Mid (pH 6-8) 0.62 7.02 -142.64 2 12 -1 172 400.327 5 ↓

Analogs

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Popular Name: 2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]-4-fluoro-benzoic 2-[[2-(1,3-dimethyl-2,6-dioxo-pu…

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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) 1.05 7.36 -54.08 1 10 -1 131 374.308 4 ↓
Mid Mid (pH 6-8) 1.05 7.85 -76.71 2 10 0 132 375.316 4 ↓

Analogs

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Popular Name: 2-(8-bromo-1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-phenyl-acetamide 2-(8-bromo-1,3-dimethyl-2,6-diox…

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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) 2.00 -1.31 -14.58 1 8 0 90 392.213 3 ↓

Analogs

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Popular Name: N-tert-butyl-2-[[2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetyl]amino]benzamide N-tert-butyl-2-[[2-(1,3-dimethyl…

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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) 1.20 8.28 -18.53 2 10 0 120 412.45 5 ↓

Parameters Provided:

ring.id = 50540
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 = 50540 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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