UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S,3R,4S,5R)-2-[6-[2-(2,4-dichlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3, (2S,3R,4S,5R)-2-[6-[2-(2,4-dichl…

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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) 2.61 2.5 -15.04 4 9 0 126 440.287 6 ↓

Analogs

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Popular Name: (2S,3S,4R,5S)-5-(hydroxymethyl)-3-methyl-2-[6-[[(1S)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrah (2S,3S,4R,5S)-5-(hydroxymethyl)-…

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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) 1.14 1.87 -15.64 4 9 0 126 399.451 6 ↓
Lo Low (pH 4.5-6) 1.14 2.23 -36.66 5 9 1 127 400.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-5-(hydroxymethyl)-3-methyl-2-[6-[[(1S)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrah (2R,3S,4R,5S)-5-(hydroxymethyl)-…

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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) 1.14 2.35 -14.83 4 9 0 126 399.451 6 ↓
Lo Low (pH 4.5-6) 1.14 2.71 -35.58 5 9 1 127 400.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S)-5-(hydroxymethyl)-3-methyl-2-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrah (2S,3S,4R,5S)-5-(hydroxymethyl)-…

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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) 1.14 1.87 -15.52 4 9 0 126 399.451 6 ↓
Lo Low (pH 4.5-6) 1.14 2.21 -36.35 5 9 1 127 400.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,4R,5S)-5-(hydroxymethyl)-3-methyl-2-[6-[[(1R)-1-methyl-2-phenyl-ethyl]amino]purin-9-yl]tetrah (2R,3S,4R,5S)-5-(hydroxymethyl)-…

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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) 1.14 2.33 -15.01 4 9 0 126 399.451 6 ↓
Lo Low (pH 4.5-6) 1.14 2.69 -35.98 5 9 1 127 400.459 6 ↓

Analogs

48999076
48999076
48999078
48999078
48999080
48999080
26824279
26824279

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Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2S)-2-hydroxy-1-methyl-2-phenyl-ethyl]-methyl-amino]purin (2R,3S,4R,5R)-2-(hydroxymethyl)-…

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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 1.31 -17.13 4 10 0 137 415.45 6 ↓

Analogs

49015167
49015167
49018554
49018554
49020801
49020801
49032298
49032298
49032301
49032301

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Popular Name: (2R,3R,4S,5R)-2-[6-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]purin-9-yl]-5-(hydroxymethyl)tetrahydr (2R,3R,4S,5R)-2-[6-[2-(3,4-dimet…

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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) 1.22 2.91 -19.41 3 11 0 135 445.476 8 ↓

Analogs

39264954
39264954
48998725
48998725
39264938
39264938
39264945
39264945

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Popular Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[methyl(phenethyl)amino]purin-9-yl]tetrahydrofuran-3,4-diol (2R,3S,4R,5R)-2-(hydroxymethyl)-…

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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) 1.57 3.72 -15.74 3 9 0 117 385.424 6 ↓

Parameters Provided:

ring.id = 4928
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 = 4928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=4928&filter.purchasability=annotated

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