UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3aR,7aR)-5-chloro-2-[2-(1H-indol-3-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-quinone (3aR,7aR)-5-chloro-2-[2-(1H-indo…

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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) 2.80 9.08 -9.42 1 4 0 53 328.799 3 ↓
Ref Reference (pH 7) 2.80 9.13 -10.98 1 4 0 53 328.799 3 ↓

Analogs

13804853
13804853
14014076
14014076
20477157
20477157
4162376
4162376
4162375
4162375

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic 2-(1,3-dioxo-3a,4,7,7a-tetrahydr…

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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) 0.24 0.17 -58.52 1 6 -1 93 337.355 4 ↓

Analogs

13804853
13804853
14014076
14014076
20477157
20477157
4162376
4162376
4162375
4162375

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic 2-(1,3-dioxo-3a,4,7,7a-tetrahydr…

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) 0.24 0.6 -60.72 1 6 -1 93 337.355 4 ↓

Parameters Provided:

ring.id = 220792
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 = 220792 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=220792&filter.purchasability=annotated

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