UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41909107
41909107
41909110
41909110
41909113
41909113

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aR)-7a-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3R,7aR)-7a-methyl-5-oxo-N-(1,3,…

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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) 0.38 4.35 -26.78 1 6 0 75 284.366 2 ↓
Hi High (pH 8-9.5) 0.57 2.89 -56.93 0 6 -1 82 283.358 2 ↓

Analogs

41909110
41909110
41909113
41909113
41909104
41909104

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7aS)-7a-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3R,7aS)-7a-methyl-5-oxo-N-(1,3,…

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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) 0.38 3.5 -24.71 1 6 0 75 284.366 2 ↓
Hi High (pH 8-9.5) 0.57 1.83 -52.83 0 6 -1 82 283.358 2 ↓

Analogs

41909113
41909113
41909104
41909104
41909107
41909107

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aR)-7a-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3S,7aR)-7a-methyl-5-oxo-N-(1,3,…

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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) 0.38 3.5 -24.71 1 6 0 75 284.366 2 ↓
Hi High (pH 8-9.5) 0.57 1.83 -52.81 0 6 -1 82 283.358 2 ↓

Analogs

41909104
41909104
41909107
41909107
41909110
41909110

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7aS)-7a-methyl-5-oxo-N-(1,3,4-thiadiazol-2-yl)-2,3,6,7-tetrahydropyrrolo[2,1-b]thiazole-3-carbox (3S,7aS)-7a-methyl-5-oxo-N-(1,3,…

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) 0.38 4.45 -27.02 1 6 0 75 284.366 2 ↓
Hi High (pH 8-9.5) 0.57 2.73 -57.23 0 6 -1 82 283.358 2 ↓

Parameters Provided:

ring.id = 555359
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = adnet
iocnl3 = legacy
iocnl1 = google_adsense
iosrcn = adwords

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 = 555359 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=555359&filter.purchasability=annotated

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