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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-aminothiazol-4-yl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 0.70 5.91 -35.45 3 5 1 64 267.378 1 ↓
Hi High (pH 8-9.5) 0.70 3.52 -9.19 2 5 0 62 266.37 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2-aminothiazol-4-yl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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) 0.70 6.06 -32.71 3 5 1 64 267.378 1 ↓
Hi High (pH 8-9.5) 0.70 4.24 -8.66 2 5 0 62 266.37 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-thiazol-4-yl-methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 1.10 6.5 -34.61 1 4 1 38 252.363 1 ↓
Hi High (pH 8-9.5) 1.10 4.11 -9.91 0 4 0 36 251.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-thiazol-4-yl-methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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) 1.10 6.65 -32.05 1 4 1 38 252.363 1 ↓
Hi High (pH 8-9.5) 1.10 4.82 -9.29 0 4 0 36 251.355 1 ↓

Parameters Provided:

ring.id = 313831
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 = 313831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=313831&filter.purchasability=annotated

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