UCSF
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Popular Name: (3S)-N-[(2R,4aS,8aR)-decalin-2-yl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(2R,4aS,8aR)-decalin-2-y…

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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) 2.88 4.39 -55.04 2 3 1 51 286.461 2 ↓
Hi High (pH 8-9.5) 2.88 3.73 -9.79 1 3 0 46 285.453 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2R,4aS,8aR)-decalin-2-yl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(2R,4aS,8aR)-decalin-2-y…

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) 2.88 4.62 -54.69 2 3 1 51 286.461 2 ↓
Hi High (pH 8-9.5) 2.88 3.72 -9.75 1 3 0 46 285.453 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2S,4aS,8aR)-decalin-2-yl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(2S,4aS,8aR)-decalin-2-y…

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) 2.88 4.56 -56.37 2 3 1 51 286.461 2 ↓
Hi High (pH 8-9.5) 2.88 3.65 -9.63 1 3 0 46 285.453 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2S,4aS,8aR)-decalin-2-yl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(2S,4aS,8aR)-decalin-2-y…

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) 2.88 4.65 -53.65 2 3 1 51 286.461 2 ↓
Hi High (pH 8-9.5) 2.88 3.69 -9.95 1 3 0 46 285.453 2 ↓

Parameters Provided:

ring.id = 554389
filter.purchasability = annotated
page.format = targets
page.num = 1
iocnl1 = google_adsense
iosrcn = adwords
iocnl3 = legacy
iosrct = adnet

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 = 554389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=554389&filter.purchasability=annotated

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