UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(cyclopropylmethylamino)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]acetamide 2-(cyclopropylmethylamino)-N-[(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) 2.38 6.91 -41.24 3 3 1 46 239.383 5 ↓
Hi High (pH 8-9.5) 2.38 5.56 -6.22 2 3 0 41 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]acetamide 2-(cyclopropylmethylamino)-N-[(1…

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) 2.38 6.12 -41 3 3 1 46 239.383 5 ↓
Hi High (pH 8-9.5) 2.38 4.77 -6.72 2 3 0 41 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]acetamide 2-(cyclopropylmethylamino)-N-[(1…

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) 2.38 6.53 -41.19 3 3 1 46 239.383 5 ↓
Hi High (pH 8-9.5) 2.38 5.18 -6.86 2 3 0 41 238.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylmethylamino)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]acetamide 2-(cyclopropylmethylamino)-N-[(1…

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) 2.38 6.3 -41.34 3 3 1 46 239.383 5 ↓
Hi High (pH 8-9.5) 2.38 4.94 -6.86 2 3 0 41 238.375 5 ↓

Analogs

37819929
37819929
37819930
37819930
37819934
37819934
37819935
37819935

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Popular Name: 1-[[2-[cyclopropylmethyl(methyl)amino]acetyl]amino]-N-methyl-cyclohexanecarboxamide 1-[[2-[cyclopropylmethyl(methyl)…

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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) 1.90 5.69 -50.53 3 5 1 63 282.408 6 ↓
Hi High (pH 8-9.5) 1.90 3.42 -15.4 2 5 0 61 281.4 6 ↓

Analogs

42581987
42581987

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Popular Name: 2-(cyclopropylmethylamino)-N-(4-propylcyclohexyl)acetamide 2-(cyclopropylmethylamino)-N-(4-…

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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) 3.15 7.49 -41.25 3 3 1 46 253.41 7 ↓
Hi High (pH 8-9.5) 3.15 6.14 -6.42 2 3 0 41 252.402 7 ↓

Parameters Provided:

ring.id = 32078
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 = 32078 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32078&filter.purchasability=annotated

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