UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36157487
36157487
36157490
36157490
13940400
13940400

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Popular Name: (4S,5S)-1,7-dibenzyl-3-methyl-8-[[(2S)-tetrahydrofuran-2-yl]methylamino]-4,5-dihydropurine-2,6-dione (4S,5S)-1,7-dibenzyl-3-methyl-8-…

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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) 2.14 11.88 -9.04 1 8 0 77 447.539 7 ↓

Analogs

36157490
36157490
36157483
36157483

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-1,7-dibenzyl-3-methyl-8-[[(2S)-tetrahydrofuran-2-yl]methylamino]-4,5-dihydropurine-2,6-dione (4R,5R)-1,7-dibenzyl-3-methyl-8-…

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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) 2.14 11.88 -8.4 1 8 0 77 447.539 7 ↓

Analogs

36157483
36157483

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-1,7-dibenzyl-3-methyl-8-[[(2S)-tetrahydrofuran-2-yl]methylamino]-4,5-dihydropurine-2,6-dione (4S,5R)-1,7-dibenzyl-3-methyl-8-…

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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) 2.14 11.07 -7.87 1 8 0 77 447.539 7 ↓

Analogs

36162545
36162545
36162549
36162549
36162552
36162552
19720051
19720051
19720052
19720052

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5S)-7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-4,5-dihyd (4R,5S)-7-[(2S,3R,4S,5S)-3,4-dih…

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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) -2.03 -5.66 -11.86 3 10 0 126 314.298 2 ↓

Analogs

19720051
19720051
19720052
19720052
19720053
19720053

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5S)-7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-4,5-dihyd (4S,5S)-7-[(2S,3R,4S,5S)-3,4-dih…

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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) -2.03 -3.57 -16.47 3 10 0 126 314.298 2 ↓

Analogs

19720051
19720051
19720052
19720052
19720053
19720053

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-4,5-dihyd (4R,5R)-7-[(2S,3R,4S,5S)-3,4-dih…

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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) -2.03 -3.57 -16.71 3 10 0 126 314.298 2 ↓

Analogs

19720051
19720051
19720052
19720052
19720053
19720053

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,5R)-7-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3-dimethyl-4,5-dihyd (4S,5R)-7-[(2S,3R,4S,5S)-3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.03 -5.77 -11.37 3 10 0 126 314.298 2 ↓

Parameters Provided:

ring.id = 76431
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 = 76431 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=76431&filter.purchasability=annotated

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