UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305223
36305223

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Popular Name: (3S,4S)-N3-methyl-N3-[[(2S)-tetrahydrofuran-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) -0.32 0.73 -40.4 3 4 1 49 215.317 3 ↓
Hi High (pH 8-9.5) -0.32 0.29 -2.63 2 4 0 48 214.309 3 ↓
Mid Mid (pH 6-8) -0.32 2.6 -112.75 4 4 2 51 216.325 3 ↓

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305223
36305223

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-N3-methyl-N3-[[(2R)-tetrahydrofuran-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) -0.32 0.35 -42.1 3 4 1 49 215.317 3 ↓
Hi High (pH 8-9.5) -0.32 -0.15 -3.37 2 4 0 48 214.309 3 ↓
Mid Mid (pH 6-8) -0.32 2.26 -116.47 4 4 2 51 216.325 3 ↓

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305223
36305223

Draw Identity 99% 90% 80% 70%

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

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) 0.06 0.75 -2.2 2 4 0 48 228.336 4 ↓
Mid Mid (pH 6-8) 0.06 1.32 -40.39 3 4 1 49 229.344 4 ↓
Mid Mid (pH 6-8) 0.06 2.98 -109.53 4 4 2 51 230.352 4 ↓

Analogs

36305460
36305460
36305458
36305458
36305453
36305453
36305456
36305456
36305223
36305223

Draw Identity 99% 90% 80% 70%

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

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) 0.06 0.78 -2.65 2 4 0 48 228.336 4 ↓
Mid Mid (pH 6-8) 0.06 1.02 -38.33 3 4 1 49 229.344 4 ↓
Mid Mid (pH 6-8) 0.06 2.67 -110.62 4 4 2 51 230.352 4 ↓

Parameters Provided:

ring.id = 619939
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 = 619939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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