UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,3-dimethylmorpholin-4-yl)-1-indan-5-yl-ethanone 2-(3,3-dimethylmorpholin-4-yl)-1…

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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) 2.56 6.58 -7.74 0 3 0 30 273.376 3 ↓
Lo Low (pH 4.5-6) 2.56 8.62 -35.42 1 3 1 31 274.384 3 ↓

Analogs

35019997
35019997
35019999
35019999
35020001
35020001

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Popular Name: 1-indan-5-yl-2-[(2R)-2-methylmorpholin-4-yl]ethanone 1-indan-5-yl-2-[(2R)-2-methylmor…

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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) 2.12 6.37 -8.15 0 3 0 30 259.349 3 ↓
Lo Low (pH 4.5-6) 2.12 8.58 -40.75 1 3 1 31 260.357 3 ↓

Analogs

35019997
35019997
35019999
35019999
35020001
35020001

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indan-5-yl-2-[(2S)-2-methylmorpholin-4-yl]ethanone 1-indan-5-yl-2-[(2S)-2-methylmor…

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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) 2.12 6.37 -8.14 0 3 0 30 259.349 3 ↓
Lo Low (pH 4.5-6) 2.12 8.58 -40.75 1 3 1 31 260.357 3 ↓

Analogs

42775123
42775123
42775127
42775127
43426190
43426190
43426191
43426191

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indan-5-yl-2-[(3R)-3-methylmorpholin-4-yl]ethanone 1-indan-5-yl-2-[(3R)-3-methylmor…

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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) 2.08 6.22 -7.86 0 3 0 30 259.349 3 ↓
Lo Low (pH 4.5-6) 2.08 8.34 -37.43 1 3 1 31 260.357 3 ↓

Analogs

42775123
42775123
42775127
42775127

Draw Identity 99% 90% 80% 70%

Popular Name: 1-indan-5-yl-2-[(3S)-3-methylmorpholin-4-yl]ethanone 1-indan-5-yl-2-[(3S)-3-methylmor…

Find On: PubMed — Wikipedia — Google

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) 2.08 6.22 -7.87 0 3 0 30 259.349 3 ↓
Lo Low (pH 4.5-6) 2.08 8.34 -37.4 1 3 1 31 260.357 3 ↓

Parameters Provided:

ring.id = 541501
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 = 541501 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=541501&filter.purchasability=annotated

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