UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37830736
37830736
37830737
37830737
37830738
37830738
37830739
37830739

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Popular Name: (1S,6R)-6-[[2-(cyclopropylamino)-2-oxo-ethyl]-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[2-(cyclopropylamino)…

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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) 0.55 5.79 -50.44 1 6 -1 90 279.316 5 ↓
Lo Low (pH 4.5-6) 0.55 3.77 -13.43 2 6 0 87 280.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,6S)-6-[[2-(cyclopropylamino)-2-oxo-ethyl]-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[2-(cyclopropylamino)…

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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) 0.55 6.57 -68.09 1 6 -1 90 279.316 5 ↓
Lo Low (pH 4.5-6) 0.55 4.54 -18.89 2 6 0 87 280.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6R)-6-[[2-(cyclopropylamino)-2-oxo-ethyl]-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[[2-(cyclopropylamino)…

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) 0.55 5.78 -63.63 1 6 -1 90 279.316 5 ↓
Lo Low (pH 4.5-6) 0.55 4.49 -15.43 2 6 0 87 280.324 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,6S)-6-[[2-(cyclopropylamino)-2-oxo-ethyl]-methyl-carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[[2-(cyclopropylamino)…

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) 0.55 6.49 -60.37 1 6 -1 90 279.316 5 ↓
Lo Low (pH 4.5-6) 0.55 3.69 -14.76 2 6 0 87 280.324 5 ↓

Parameters Provided:

ring.id = 64513
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 = 64513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=64513&filter.purchasability=annotated

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