UCSF
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Analogs

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Popular Name: (4R)-N-[2-(2-pyridyl)ethyl]isothiochroman-4-amine (4R)-N-[2-(2-pyridyl)ethyl]isoth…

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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) 2.62 7.48 -6.03 1 2 0 25 270.401 4 ↓
Lo Low (pH 4.5-6) 2.62 9.05 -109.47 3 2 2 31 272.417 4 ↓
Lo Low (pH 4.5-6) 2.62 8.69 -42.58 2 2 1 29 271.409 4 ↓

Analogs

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Popular Name: (4S)-N-[2-(2-pyridyl)ethyl]isothiochroman-4-amine (4S)-N-[2-(2-pyridyl)ethyl]isoth…

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) 2.62 7.86 -5.7 1 2 0 25 270.401 4 ↓
Lo Low (pH 4.5-6) 2.62 9.05 -109.26 3 2 2 31 272.417 4 ↓
Lo Low (pH 4.5-6) 2.62 8.69 -42.34 2 2 1 29 271.409 4 ↓

Parameters Provided:

ring.id = 546877
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl3 = legacy
iosrcn = bgt
iosrct = trackref

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 = 546877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=546877&filter.purchasability=annotated

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