UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

59054953
59054953
59054955
59054955
36532836
36532836

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[benzyl-[(1S)-1-cyclopropylethyl]carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[benzyl-[(1S)-1-cyclop…

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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) 2.61 10.31 -59.9 0 4 -1 60 286.351 6 ↓
Lo Low (pH 4.5-6) 2.61 8.99 -13.27 1 4 0 58 287.359 6 ↓

Analogs

59054953
59054953
59054955
59054955
36532836
36532836

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[benzyl-[(1R)-1-cyclopropylethyl]carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[benzyl-[(1R)-1-cyclop…

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) 2.61 11.2 -63.43 0 4 -1 60 286.351 6 ↓
Lo Low (pH 4.5-6) 2.61 9.1 -13.58 1 4 0 58 287.359 6 ↓

Analogs

59054953
59054953
59054955
59054955
36532836
36532836

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[benzyl-[(1S)-1-cyclopropylethyl]carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[benzyl-[(1S)-1-cyclop…

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) 2.61 10.5 -50.32 0 4 -1 60 286.351 6 ↓
Lo Low (pH 4.5-6) 2.61 8.51 -8.68 1 4 0 58 287.359 6 ↓

Analogs

59054953
59054953
59054955
59054955
36532836
36532836

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[benzyl-[(1R)-1-cyclopropylethyl]carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[benzyl-[(1R)-1-cyclop…

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) 2.61 10.49 -50.62 0 4 -1 60 286.351 6 ↓
Lo Low (pH 4.5-6) 2.61 8.49 -8.74 1 4 0 58 287.359 6 ↓

Parameters Provided:

ring.id = 580685
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 = 580685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580685&filter.purchasability=annotated

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