UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[3-(cyclopentoxy)-4-methoxy-phenyl]methyl]-8-isopropyl-6-thioxo-7H-purin-2-one 3-[[3-(cyclopentoxy)-4-methoxy-p…

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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) 3.57 8.21 -50.47 1 7 -1 88 413.523 6 ↓
Mid Mid (pH 6-8) 3.57 8.94 -52.42 2 7 0 89 414.531 6 ↓

Analogs

139738
139738

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Popular Name: 3-[(4-chlorophenyl)methyl]-6-thioxo-7H-purin-2-one 3-[(4-chlorophenyl)methyl]-6-thi…

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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) 2.05 5.84 -48.76 1 5 -1 70 291.743 2 ↓
Lo Low (pH 4.5-6) 2.05 6.36 -65.91 2 5 0 71 292.751 2 ↓

Analogs

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Popular Name: 8-isopropyl-3-(4-pyridylmethyl)-6-thioxo-7H-purin-2-one 8-isopropyl-3-(4-pyridylmethyl)-…

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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) 1.23 4.61 -46.79 1 6 -1 82 300.367 3 ↓
Mid Mid (pH 6-8) 1.23 5.08 -51.7 2 6 0 84 301.375 3 ↓
Lo Low (pH 4.5-6) 1.23 5.54 -86.78 3 6 1 85 302.383 3 ↓

Analogs

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Popular Name: 3-[(3-chlorophenyl)methyl]-8-isopropyl-6-thioxo-7H-purin-2-one 3-[(3-chlorophenyl)methyl]-8-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) 3.17 6.89 -45.2 1 5 -1 70 333.824 3 ↓
Mid Mid (pH 6-8) 3.17 7.36 -45.54 2 5 0 71 334.832 3 ↓

Analogs

38436394
38436394
38436395
38436395
1561626
1561626
1562079
1562079

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Popular Name: 3-butyl-7H-purine-6-thione 3-butyl-7H-purine-6-thione

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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 7.77 -24.93 1 4 0 47 208.29 3 ↓
Mid Mid (pH 6-8) 1.12 8.24 -66.05 2 4 1 48 209.298 3 ↓

Parameters Provided:

ring.id = 13900
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 = 13900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13900&filter.purchasability=annotated

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