UCSF
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Analogs

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Popular Name: (4R)-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,2,3,4-tetrahydroisoquinoline (4R)-4-(6,8-dihydro-5H-imidazo[1…

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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) 0.72 4.53 -28.58 2 4 1 34 255.345 1 ↓
Hi High (pH 8-9.5) 0.72 4.07 -8.79 1 4 0 33 254.337 1 ↓
Mid Mid (pH 6-8) 0.72 5.86 -93.75 3 4 2 39 256.353 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,2,3,4-tetrahydroisoquinoline (4S)-4-(6,8-dihydro-5H-imidazo[1…

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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) 0.72 4.53 -29.55 2 4 1 34 255.345 1 ↓
Hi High (pH 8-9.5) 0.72 4.07 -6.59 1 4 0 33 254.337 1 ↓
Mid Mid (pH 6-8) 0.72 5.89 -95.53 3 4 2 39 256.353 1 ↓

Parameters Provided:

ring.id = 333289
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 = 333289 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=333289&filter.purchasability=annotated

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