UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44691092
44691092
44691094
44691094
44694165
44694165

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Popular Name: ethyl ethyl

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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) 1.11 3.49 -51.79 2 6 1 59 300.423 7 ↓
Lo Low (pH 4.5-6) 1.11 5.76 -120 3 6 2 60 301.431 7 ↓

Analogs

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Popular Name: N-(3-morpholinopropyl)-1-prop-2-ynyl-piperidin-4-amine N-(3-morpholinopropyl)-1-prop-2-…

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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) 0.82 2.66 -43.38 2 4 1 32 266.409 6 ↓
Lo Low (pH 4.5-6) 0.82 4.94 -110.81 3 4 2 34 267.417 6 ↓

Analogs

44694314
44694314

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Popular Name: 1-(3-methylbut-2-enyl)-N-(3-morpholinopropyl)piperidin-4-amine 1-(3-methylbut-2-enyl)-N-(3-morp…

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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) 2.34 4.12 -41.61 2 4 1 32 296.479 7 ↓
Lo Low (pH 4.5-6) 2.34 7.48 -81.39 3 4 2 30 297.487 7 ↓

Analogs

44694341
44694341

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Popular Name: 4-(3-morpholinopropylamino)piperidine-1-carboxamide 4-(3-morpholinopropylamino)piper…

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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) -0.06 0.14 -53.3 4 6 1 75 271.385 5 ↓
Lo Low (pH 4.5-6) -0.06 2.42 -122.26 5 6 2 77 272.393 5 ↓

Analogs

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Popular Name: N-(3-morpholinopropyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(3-morpholinopropyl)-1-(2,2,2-…

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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) 1.59 2.69 -44.9 2 4 1 32 310.384 7 ↓
Lo Low (pH 4.5-6) 1.59 4.96 -112.38 3 4 2 34 311.392 7 ↓

Parameters Provided:

ring.id = 550528
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 = 550528 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550528&filter.purchasability=annotated

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