UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1, [(2R,3aS,7aR)-2,3,3a,4,5,6,7,7a-…

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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) 2.79 7.78 -89.69 3 4 2 41 293.455 1 ↓
Mid Mid (pH 6-8) 2.79 6.58 -39.51 2 4 1 37 292.447 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1, [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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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) 2.79 7.85 -88.02 3 4 2 41 293.455 1 ↓
Mid Mid (pH 6-8) 2.79 6.7 -39.16 2 4 1 37 292.447 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1, [(2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-…

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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) 2.79 8.01 -89.66 3 4 2 41 293.455 1 ↓
Mid Mid (pH 6-8) 2.79 6.85 -38.63 2 4 1 37 292.447 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1, [(2R,3aR,7aS)-2,3,3a,4,5,6,7,7a-…

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) 2.79 7.77 -89.27 3 4 2 41 293.455 1 ↓
Mid Mid (pH 6-8) 2.79 6.62 -39.55 2 4 1 37 292.447 1 ↓

Parameters Provided:

ring.id = 313865
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 = 313865 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=313865&filter.purchasability=annotated

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