UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34926414
34926414
34926415
34926415
34926416
34926416

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(pyrrolidin-1-ylmet…

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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) 1.22 8.86 -74.99 1 5 0 65 280.368 4 ↓
Lo Low (pH 4.5-6) 1.22 6.91 -49.5 2 5 1 62 281.376 4 ↓

Analogs

34926414
34926414
34926415
34926415
34926416
34926416

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(pyrrolidin-1-ylmet…

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) 1.22 8.93 -74.8 1 5 0 65 280.368 4 ↓
Lo Low (pH 4.5-6) 1.22 6.94 -45.61 2 5 1 62 281.376 4 ↓

Analogs

34926414
34926414
34926415
34926415
34926416
34926416

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2R)-2-[4-(pyrrolidin-1-ylmet…

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) 1.22 8.95 -73.51 1 5 0 65 280.368 4 ↓
Lo Low (pH 4.5-6) 1.22 6.97 -44.67 2 5 1 62 281.376 4 ↓

Analogs

34926414
34926414
34926415
34926415
34926416
34926416

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2S)-2-[4-(pyrrolidin-1-ylmet…

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) 1.22 8.86 -68.54 1 5 0 65 280.368 4 ↓
Lo Low (pH 4.5-6) 1.22 6.91 -49.33 2 5 1 62 281.376 4 ↓

Parameters Provided:

ring.id = 581834
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 = 581834 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581834&filter.purchasability=annotated

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