UCSF
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Analogs

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Popular Name: (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan- (2R)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.39 -2.43 -44.68 3 6 1 75 285.393 6 ↓
Hi High (pH 8-9.5) 0.39 -3.37 -4.54 2 6 0 71 284.385 6 ↓
Mid Mid (pH 6-8) 0.39 -0.88 -35.6 3 6 1 72 285.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan- (2S)-1-[[(1R,8R)-2,3,5,6,7,8-hex…

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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) 0.39 -2.4 -44.62 3 6 1 75 285.393 6 ↓
Hi High (pH 8-9.5) 0.39 -3.39 -4.65 2 6 0 71 284.385 6 ↓
Mid Mid (pH 6-8) 0.39 -0.9 -35.69 3 6 1 72 285.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan- (2R)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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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) 0.39 -2.85 -45.2 3 6 1 75 285.393 6 ↓
Hi High (pH 8-9.5) 0.39 -4.03 -4.84 2 6 0 71 284.385 6 ↓
Mid Mid (pH 6-8) 0.39 -1.51 -35.23 3 6 1 72 285.393 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]amino]-3-(1,2,5-thiadiazol-3-yloxy)propan- (2S)-1-[[(1S,8R)-2,3,5,6,7,8-hex…

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) 0.39 -2.82 -45.03 3 6 1 75 285.393 6 ↓
Hi High (pH 8-9.5) 0.39 -4.04 -4.96 2 6 0 71 284.385 6 ↓
Mid Mid (pH 6-8) 0.39 -1.53 -35.28 3 6 1 72 285.393 6 ↓

Parameters Provided:

ring.id = 588938
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 = 588938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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