UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[(1S)-1-cyclohexylethyl]amino]-N-(cyclopropylmethyl)acetamide 2-[[(1S)-1-cyclohexylethyl]amino…

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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) 3.19 5.99 -40.35 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 3.19 4.95 -6.22 2 3 0 41 238.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-cyclohexylethyl]amino]-N-(cyclopropylmethyl)acetamide 2-[[(1R)-1-cyclohexylethyl]amino…

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) 3.19 5.96 -40.36 3 3 1 46 239.383 6 ↓
Hi High (pH 8-9.5) 3.19 4.87 -6.52 2 3 0 41 238.375 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-cyclohexylpropyl]amino]-N-(cyclopropylmethyl)acetamide 2-[[(1S)-1-cyclohexylpropyl]amin…

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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) 3.73 6.67 -38.19 3 3 1 46 253.41 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-cyclohexylpropyl]amino]-N-(cyclopropylmethyl)acetamide 2-[[(1R)-1-cyclohexylpropyl]amin…

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) 3.73 6.73 -39.53 3 3 1 46 253.41 7 ↓

Analogs

42860868
42860868
42860871
42860871
42860874
42860874
42860877
42860877
42860903
42860903

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclohexylmethylamino)-N-(cyclopropylmethyl)acetamide 2-(cyclohexylmethylamino)-N-(cyc…

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) 2.51 5.7 -42.72 3 3 1 46 225.356 6 ↓
Hi High (pH 8-9.5) 2.51 4.35 -6.64 2 3 0 41 224.348 6 ↓

Parameters Provided:

ring.id = 221392
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 = 221392 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=221392&filter.purchasability=annotated

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