UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(5R)-3-[(1-ethylimidazol-2-yl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]-3-phenyl-propan-1-one 1-[(5R)-3-[(1-ethylimidazol-2-yl…

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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) 2.56 13.58 -104.53 2 5 2 44 382.552 6 ↓
Hi High (pH 8-9.5) 2.56 10.65 -13.21 0 5 0 41 380.536 6 ↓
Hi High (pH 8-9.5) 2.56 11.2 -30.47 1 5 1 43 381.544 6 ↓

Analogs

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Popular Name: 1-[(5S)-3-[(1-ethylimidazol-2-yl)methyl]-3,7-diazaspiro[4.5]decan-7-yl]-3-phenyl-propan-1-one 1-[(5S)-3-[(1-ethylimidazol-2-yl…

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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) 2.56 13.59 -109.95 2 5 2 44 382.552 6 ↓
Hi High (pH 8-9.5) 2.56 10.34 -11.61 0 5 0 41 380.536 6 ↓
Hi High (pH 8-9.5) 2.56 11.59 -32.7 1 5 1 43 381.544 6 ↓

Parameters Provided:

ring.id = 598348
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 = 598348 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=598348&filter.purchasability=annotated

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