UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2S,3R,4R,5S,6R)-2-allyloxy-6-[[[(2S,3R,4R,5S,6R)-2-allyloxy-4,5-dihydroxy-6-(hydroxymethyl)tetra N-[(2S,3R,4R,5S,6R)-2-allyloxy-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) -2.69 -10.24 -15.85 7 12 0 179 462.496 11 ↓
Mid Mid (pH 6-8) -2.69 -9.02 -44.4 8 12 1 184 463.504 11 ↓

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305225
36305225

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Popular Name: (3S,4S)-N3-methyl-N3-[[(2S)-tetrahydropyran-2-yl]methyl]tetrahydropyran-3,4-diamine (3S,4S)-N3-methyl-N3-[[(2S)-tetr…

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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) 0.19 1.52 -41.02 3 4 1 49 229.344 3 ↓
Hi High (pH 8-9.5) 0.19 1.07 -2.25 2 4 0 48 228.336 3 ↓
Mid Mid (pH 6-8) 0.19 3.4 -115.06 4 4 2 51 230.352 3 ↓

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305225
36305225

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-methyl-N3-[[(2R)-tetrahydropyran-2-yl]methyl]tetrahydropyran-3,4-diamine (3S,4S)-N3-methyl-N3-[[(2R)-tetr…

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) 0.19 1.52 -45.66 3 4 1 49 229.344 3 ↓
Hi High (pH 8-9.5) 0.19 1.16 -2.47 2 4 0 48 228.336 3 ↓
Mid Mid (pH 6-8) 0.19 2.74 -114.33 4 4 2 51 230.352 3 ↓

Parameters Provided:

ring.id = 197887
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 = 197887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197887&filter.purchasability=annotated

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