UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-[3-(2,2-dim…

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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) 3.12 5.78 -36.91 2 4 1 56 252.382 7 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-[3-(2,2-dim…

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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) 3.12 5.71 -36.66 2 4 1 56 252.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-ethanamine (1S)-1-cyclopropyl-2-[3-(2,2-dim…

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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) 2.74 4.95 -37.92 2 4 1 56 238.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-methyl-ethanamine (1R)-1-cyclopropyl-2-[3-(2,2-dim…

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Activity (Go SEA)

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) 2.74 4.76 -37.53 2 4 1 56 238.355 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[3-(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) 3.62 6.53 -37.57 2 4 1 56 266.409 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclopropyl-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[3-(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) 3.62 6.47 -37.37 2 4 1 56 266.409 8 ↓

Parameters Provided:

ring.id = 158877
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 = 158877 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=158877&filter.purchasability=annotated

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