UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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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) 1.49 4.67 -14.78 2 8 0 91 359.411 4 ↓
Mid Mid (pH 6-8) 1.49 5.16 -43.27 3 8 1 92 360.419 4 ↓

Analogs

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Popular Name: (3aR)-5-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3a,4,6,7-tetrahydro-1H-pyrazolo[1,5-a (3aR)-5-methyl-N-[2-(4,5,6,7-tet…

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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) 1.18 2.08 -11.67 3 7 0 76 330.436 4 ↓
Lo Low (pH 4.5-6) 1.18 4.4 -47.35 4 7 1 77 331.444 4 ↓

Parameters Provided:

ring.id = 397201
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 = 397201 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=397201&filter.purchasability=annotated

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