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Analogs

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Popular Name: 2-[(1R)-1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-5-methyl-1,3,4-oxadiazole 2-[(1R)-1-(8-chloro-1,3,4,5-tetr…

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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) 1.82 2.27 -13.75 1 5 0 58 316.792 2 ↓
Lo Low (pH 4.5-6) 1.82 4.47 -45.4 2 5 1 59 317.8 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-5-methyl-1,3,4-oxadiazole 2-[(1S)-1-(8-chloro-1,3,4,5-tetr…

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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) 1.82 2.18 -10.08 1 5 0 58 316.792 2 ↓
Lo Low (pH 4.5-6) 1.82 4.38 -41.88 2 5 1 59 317.8 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1R)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3,4-oxadiazole 2-methyl-5-[(1R)-1-(1,3,4,5-tetr…

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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) 1.17 1.76 -13.78 1 5 0 58 282.347 2 ↓
Lo Low (pH 4.5-6) 1.17 3.96 -43.36 2 5 1 59 283.355 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(1S)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]-1,3,4-oxadiazole 2-methyl-5-[(1S)-1-(1,3,4,5-tetr…

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) 1.17 1.68 -10.49 1 5 0 58 282.347 2 ↓
Lo Low (pH 4.5-6) 1.17 3.88 -40.52 2 5 1 59 283.355 2 ↓

Parameters Provided:

ring.id = 375425
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 = 375425 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=375425&filter.purchasability=annotated

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