UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11973588
11973588

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Popular Name: 2,3-dimethyl-N-[[(3S)-8-(4-pyridylmethyl)-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-1H-indole-7-carbox 2,3-dimethyl-N-[[(3S)-8-(4-pyrid…

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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) 2.88 -2.34 -51.09 3 6 1 71 433.576 5 ↓
Lo Low (pH 4.5-6) 2.88 -2.23 -113.01 4 6 2 73 434.584 5 ↓

Analogs

11973581
11973581

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Popular Name: 2,3-dimethyl-N-[[(3R)-8-(4-pyridylmethyl)-4-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-1H-indole-7-carbox 2,3-dimethyl-N-[[(3R)-8-(4-pyrid…

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) 2.88 -2.35 -49.27 3 6 1 71 433.576 5 ↓
Lo Low (pH 4.5-6) 2.88 -2.23 -110.27 4 6 2 73 434.584 5 ↓

Parameters Provided:

ring.id = 62262
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 = 62262 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62262&filter.purchasability=annotated

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