UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(cyclohexoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-1-amine 3-(cyclohexoxy)-N-[(3,5-dimethyl…

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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) 2.41 6.23 -44.45 3 4 1 55 266.409 7 ↓
Hi High (pH 8-9.5) 2.41 4.86 -6.45 2 4 0 50 265.401 7 ↓

Analogs

37996947
37996947
37996948
37996948

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(cyclohexoxy)propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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) 3.22 8.54 -43.19 2 4 1 44 294.463 8 ↓
Hi High (pH 8-9.5) 3.22 7.18 -6.15 1 4 0 39 293.455 8 ↓

Analogs

37996933
37996933
37996934
37996934

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Popular Name: 3-(cyclohexoxy)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]propan-1-amine 3-(cyclohexoxy)-N-[(3-isopropyl-…

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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) 3.31 8.36 -45.36 2 4 1 44 294.463 8 ↓
Hi High (pH 8-9.5) 3.31 6.99 -6.51 1 4 0 39 293.455 8 ↓

Parameters Provided:

ring.id = 113989
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 = 113989 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=113989&filter.purchasability=annotated

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