UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-2-(cyclopropylamino)acetamide N-[(1S)-1-cyclohexylethyl]-2-(cy…

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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) 2.69 5.71 -37.74 3 3 1 46 225.356 5 ↓
Hi High (pH 8-9.5) 2.69 4.44 -7.05 2 3 0 41 224.348 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-2-(cyclopropylamino)acetamide N-[(1R)-1-cyclohexylethyl]-2-(cy…

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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) 2.69 5.71 -37.81 3 3 1 46 225.356 5 ↓
Hi High (pH 8-9.5) 2.69 4.44 -7.03 2 3 0 41 224.348 5 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-2-(cyclopropylamino)acetamide N-[(1S)-1-cyclohexylpropyl]-2-(c…

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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) 3.23 6.31 -37.62 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 3.23 5.02 -6.28 2 3 0 41 238.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-cyclohexylpropyl]-2-(cyclopropylamino)acetamide N-[(1R)-1-cyclohexylpropyl]-2-(c…

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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) 3.23 6.32 -37.64 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 3.23 5.03 -6.22 2 3 0 41 238.375 6 ↓

Analogs

40466288
40466288
44650432
44650432
44650433
44650433
51579691
51579691
52104134
52104134

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Popular Name: N-(cyclohexylmethyl)-2-(cyclopropylamino)-N-methyl-acetamide N-(cyclohexylmethyl)-2-(cyclopro…

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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) 2.10 6.77 -37.44 2 3 1 37 225.356 5 ↓
Hi High (pH 8-9.5) 2.10 5.49 -7.91 1 3 0 32 224.348 5 ↓

Parameters Provided:

ring.id = 221879
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 = 221879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221879&filter.purchasability=annotated

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