UCSF
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Analogs

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Popular Name: 5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(3S)-3-(dimethylamino)pyrroli…

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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) 5.06 16.38 -49.72 1 6 1 62 423.544 4 ↓
Mid Mid (pH 6-8) 5.06 13.97 -11.05 0 6 0 60 422.536 4 ↓

Analogs

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Popular Name: 5-[(2R)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(2R)-2-(dimethylamino)pyrroli…

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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) 5.32 15.39 -11.57 0 6 0 60 422.536 4 ↓
Mid Mid (pH 6-8) 5.32 15.46 -43.71 1 6 1 62 423.544 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(2S)-2-(dimethylamino)pyrrolidin-1-yl]-7-methyl-2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyridine-8-car 5-[(2S)-2-(dimethylamino)pyrroli…

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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) 5.32 14.04 -11.19 0 6 0 60 422.536 4 ↓
Mid Mid (pH 6-8) 5.32 16.95 -42.07 1 6 1 62 423.544 4 ↓

Parameters Provided:

ring.id = 192425
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 = 192425 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=192425&filter.purchasability=annotated

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