UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methyl-5-[4-methyl-5-[3-[(1S,5R)-5-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-tria 2-methyl-5-[4-methyl-5-[3-[(1S,5…

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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) 5.25 16.65 -52.1 1 5 1 48 456.639 7 ↓
Hi High (pH 8-9.5) 5.25 14.29 -13.37 0 5 0 47 455.631 7 ↓
Lo Low (pH 4.5-6) 5.25 17.03 -83.69 2 5 2 49 457.647 7 ↓

Analogs

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Popular Name: 5-[5-[3-[(1S,5R)-5-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-tri 5-[5-[3-[(1S,5R)-5-(4-chlorophen…

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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) 5.92 17.17 -55.15 1 5 1 48 491.084 7 ↓
Hi High (pH 8-9.5) 5.92 14.81 -13.36 0 5 0 47 490.076 7 ↓
Lo Low (pH 4.5-6) 5.92 17.55 -86.85 2 5 2 49 492.092 7 ↓

Parameters Provided:

ring.id = 186737
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 = 186737 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=186737&filter.purchasability=annotated

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