UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-1-cyclohexylethyl]-2-(cyclopropylmethylamino)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) 2.84 6.56 -41.31 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 2.84 5.2 -6.73 2 3 0 41 238.375 6 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclohexylethyl]-2-(cyclopropylmethylamino)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) 2.84 6.25 -41.1 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 2.84 4.9 -6.46 2 3 0 41 238.375 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclohexylpropyl]-2-(cyclopropylmethylamino)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) 3.38 7.26 -41.23 3 3 1 46 253.41 7 ↓
Hi High (pH 8-9.5) 3.38 5.89 -5.56 2 3 0 41 252.402 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.38 7.17 -41.23 3 3 1 46 253.41 7 ↓
Hi High (pH 8-9.5) 3.38 5.79 -5.91 2 3 0 41 252.402 7 ↓

Analogs

48871894
48871894
59026488
59026488
37249311
37249311
37249309
37249309
37247605
37247605

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

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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) 2.26 7.62 -40.96 2 3 1 37 239.383 6 ↓
Hi High (pH 8-9.5) 2.26 6.25 -7.52 1 3 0 32 238.375 6 ↓

Parameters Provided:

ring.id = 221827
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 = 221827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221827&filter.purchasability=annotated

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