UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethan 2-[(1R)-1-methyl-3,4-dihydro-1H-…

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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) 2.23 9.55 -14.06 0 8 0 78 383.452 4 ↓
Mid Mid (pH 6-8) 2.23 11.6 -44.79 1 8 1 79 384.46 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethan 2-[(1S)-1-methyl-3,4-dihydro-1H-…

Find On: PubMed — Wikipedia — Google

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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) 2.23 9.55 -14.35 0 8 0 78 383.452 4 ↓
Mid Mid (pH 6-8) 2.23 11.6 -45.46 1 8 1 79 384.46 4 ↓

Parameters Provided:

ring.id = 32454
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 = 32454 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32454&filter.purchasability=annotated

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