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Analogs

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Popular Name: (3R)-1-[(3S)-3-(aminomethyl)tetrahydrothiopyran-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)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) 0.28 3.42 -91.43 4 3 2 35 245.436 3 ↓
Hi High (pH 8-9.5) 0.28 0.68 -1.69 2 3 0 32 243.42 3 ↓
Mid Mid (pH 6-8) 0.28 0.75 -39.23 3 3 1 34 244.428 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-3-(aminomethyl)tetrahydrothiopyran-3-yl]-N,N-dimethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)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) 0.28 3.36 -97.82 4 3 2 35 245.436 3 ↓
Hi High (pH 8-9.5) 0.28 0.29 -2.34 2 3 0 32 243.42 3 ↓
Mid Mid (pH 6-8) 0.28 0.97 -40.76 3 3 1 34 244.428 3 ↓

Analogs

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Popular Name: (3R)-1-[(3S)-3-(aminomethyl)tetrahydrothiopyran-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3R)-1-[(3S)-3-(aminomethyl)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) 1.03 4.34 -94.3 4 3 2 35 273.49 5 ↓
Hi High (pH 8-9.5) 1.03 1.63 -1.05 2 3 0 32 271.474 5 ↓
Mid Mid (pH 6-8) 1.03 2.22 -41.91 3 3 1 34 272.482 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(3S)-3-(aminomethyl)tetrahydrothiopyran-3-yl]-N,N-diethyl-pyrrolidin-3-amine (3S)-1-[(3S)-3-(aminomethyl)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) 1.03 4.57 -97.86 4 3 2 35 273.49 5 ↓
Hi High (pH 8-9.5) 1.03 1.6 -1.18 2 3 0 32 271.474 5 ↓
Mid Mid (pH 6-8) 1.03 2.43 -39.3 3 3 1 34 272.482 5 ↓

Parameters Provided:

ring.id = 321742
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 = 321742 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=321742&filter.purchasability=annotated

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