UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(9H-purin-6-yl)piperazin-1-yl]ethanol 2-[4-(9H-purin-6-yl)piperazin-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) 0.11 2.41 -11.62 2 7 0 81 248.29 3 ↓
Mid Mid (pH 6-8) 0.11 4.71 -39.55 3 7 1 82 249.298 3 ↓

Analogs

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Popular Name: 1-[4-(2-amino-8,9-dimethyl-purin-6-yl)piperazin-1-yl]ethanone 1-[4-(2-amino-8,9-dimethyl-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) 0.07 7.03 -15.71 2 8 0 93 289.343 1 ↓
Lo Low (pH 4.5-6) 0.07 6.7 -35.87 3 8 1 94 290.351 1 ↓

Analogs

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Popular Name: 2-[4-(2-amino-8,9-dimethyl-purin-6-yl)piperazin-1-yl]ethanol 2-[4-(2-amino-8,9-dimethyl-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) 0.07 3.14 -12.61 3 8 0 96 291.359 3 ↓
Mid Mid (pH 6-8) 0.07 5.46 -40.01 4 8 1 98 292.367 3 ↓
Lo Low (pH 4.5-6) 0.07 5.1 -86.46 5 8 2 99 293.375 3 ↓

Analogs

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Popular Name: 8,9-dimethyl-6-(4-methylsulfonylpiperazin-1-yl)purin-2-amine 8,9-dimethyl-6-(4-methylsulfonyl…

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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) 0.08 4.68 -17.21 2 9 0 110 325.398 2 ↓
Lo Low (pH 4.5-6) 0.08 4.3 -38.88 3 9 1 111 326.406 2 ↓

Analogs

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Popular Name: 8,9-dimethyl-6-(4-propylpiperazin-1-yl)purin-2-amine 8,9-dimethyl-6-(4-propylpiperazi…

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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) 1.58 9.41 -41.14 3 7 1 77 290.395 3 ↓
Hi High (pH 8-9.5) 1.58 7.19 -10.33 2 7 0 76 289.387 3 ↓
Lo Low (pH 4.5-6) 1.58 9.05 -87.29 4 7 2 79 291.403 3 ↓

Parameters Provided:

ring.id = 94635
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 = 94635 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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