UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777555
36777555

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[cyclopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2R)-2-[cyclopropyl(2-pyridyl…

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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) 0.61 7.74 -53.97 0 5 -1 73 259.285 5 ↓
Lo Low (pH 4.5-6) 0.61 5.81 -13.26 1 5 0 71 260.293 5 ↓
Lo Low (pH 4.5-6) 0.61 7.41 -57.87 1 5 0 75 260.293 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777555
36777555

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[cyclopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1S,2S)-2-[cyclopropyl(2-pyridyl…

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) 0.61 7.81 -49.31 0 5 -1 73 259.285 5 ↓
Lo Low (pH 4.5-6) 0.61 5.82 -9.4 1 5 0 71 260.293 5 ↓
Lo Low (pH 4.5-6) 0.61 7.48 -57.47 1 5 0 75 260.293 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777555
36777555

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[cyclopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2R)-2-[cyclopropyl(2-pyridyl…

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) 0.61 7.81 -48.69 0 5 -1 73 259.285 5 ↓
Lo Low (pH 4.5-6) 0.61 5.82 -8.82 1 5 0 71 260.293 5 ↓
Lo Low (pH 4.5-6) 0.61 7.48 -61.53 1 5 0 75 260.293 5 ↓

Analogs

61721299
61721299
61721300
61721300
61721301
61721301
61721302
61721302
36777555
36777555

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[cyclopropyl(2-pyridylmethyl)carbamoyl]cyclopropanecarboxylic (1R,2S)-2-[cyclopropyl(2-pyridyl…

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) 0.61 7.74 -53.11 0 5 -1 73 259.285 5 ↓
Lo Low (pH 4.5-6) 0.61 5.79 -13.15 1 5 0 71 260.293 5 ↓
Lo Low (pH 4.5-6) 0.61 7.41 -39.47 1 5 0 75 260.293 5 ↓

Parameters Provided:

ring.id = 580574
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 = 580574 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=580574&filter.purchasability=annotated

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