UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 0.79 7.23 -88.53 2 4 2 36 303.229 2 ↓
Hi High (pH 8-9.5) 0.79 5.9 -9.39 0 4 0 33 301.213 2 ↓
Mid Mid (pH 6-8) 0.79 6.76 -36.7 1 4 1 35 302.221 2 ↓

Analogs

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

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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) 0.79 7.22 -88.64 2 4 2 36 303.229 2 ↓
Hi High (pH 8-9.5) 0.79 5.9 -9.45 0 4 0 33 301.213 2 ↓
Mid Mid (pH 6-8) 0.79 6.75 -36.75 1 4 1 35 302.221 2 ↓

Parameters Provided:

ring.id = 444423
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 = 444423 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=444423&filter.purchasability=annotated

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