UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propanamid (2S)-N-(1,3-benzodioxol-5-ylmeth…

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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) 0.20 5.65 -36.16 2 7 1 70 343.407 4 ↓
Hi High (pH 8-9.5) 0.20 5.19 -18.8 1 7 0 69 342.399 4 ↓
Lo Low (pH 4.5-6) 0.20 7.26 -42.31 2 7 1 70 343.407 4 ↓

Analogs

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Popular Name: (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)propanamid (2R)-N-(1,3-benzodioxol-5-ylmeth…

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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) 0.20 5.57 -38.37 2 7 1 70 343.407 4 ↓
Hi High (pH 8-9.5) 0.20 5.11 -14.63 1 7 0 69 342.399 4 ↓
Lo Low (pH 4.5-6) 0.20 7.44 -45.64 2 7 1 70 343.407 4 ↓

Parameters Provided:

ring.id = 499028
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 = 499028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=499028&filter.purchasability=annotated

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