UCSF
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Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-[(3R)-1,1…

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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) -0.62 -0.57 -65.69 3 4 1 65 265.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-tetrahydrothiophen-3-amine (3S)-3-(aminomethyl)-N-[(3S)-1,1…

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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) -0.62 -1 -60.21 3 4 1 65 265.424 3 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[(3R)-tetrahydrothiophen-3-yl]thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-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) -0.62 -0.79 -68.73 3 4 1 65 265.424 3 ↓
Hi High (pH 8-9.5) -0.62 -1.38 -12.11 2 4 0 63 264.416 3 ↓
Lo Low (pH 4.5-6) -0.62 1.03 -147.74 4 4 2 66 266.432 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-[(3S)-tetrahydrothiophen-3-yl]thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-1,…

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) -0.62 -0.58 -66.71 3 4 1 65 265.424 3 ↓
Hi High (pH 8-9.5) -0.62 -1.44 -12.19 2 4 0 63 264.416 3 ↓
Lo Low (pH 4.5-6) -0.62 1.18 -152.53 4 4 2 66 266.432 3 ↓

Parameters Provided:

ring.id = 117591
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 = 117591 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=117591&filter.purchasability=annotated

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