UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37820617
37820617
37820618
37820618
37820637
37820637
37820638
37820638
37820642
37820642

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[4-(morpholinomethyl)-1-piperidyl]methanone cyclopropyl-[4-(morpholinomethyl…

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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) 1.18 4.61 -9.03 0 4 0 33 252.358 3 ↓
Mid Mid (pH 6-8) 1.18 6.61 -45.21 1 4 1 34 253.366 3 ↓

Analogs

34926416
34926416
34926415
34926415
34926414
34926414

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[4-(morpholinomethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[4-(morpholinomethyl)p…

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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) 0.66 5.14 -55.32 0 6 -1 73 295.359 4 ↓
Mid Mid (pH 6-8) 0.66 7.13 -71.28 1 6 0 74 296.367 4 ↓
Lo Low (pH 4.5-6) 0.66 5.22 -55 2 6 1 71 297.375 4 ↓

Analogs

34926416
34926416
34926415
34926415
34926414
34926414

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[4-(morpholinomethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[4-(morpholinomethyl)p…

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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) 0.66 5.3 -49.06 0 6 -1 73 295.359 4 ↓
Mid Mid (pH 6-8) 0.66 7.25 -77.81 1 6 0 74 296.367 4 ↓
Lo Low (pH 4.5-6) 0.66 5.26 -47.69 2 6 1 71 297.375 4 ↓

Analogs

34926416
34926416
34926415
34926415
34926414
34926414

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[4-(morpholinomethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2R)-2-[4-(morpholinomethyl)p…

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) 0.66 5.31 -49.86 0 6 -1 73 295.359 4 ↓
Mid Mid (pH 6-8) 0.66 7.26 -76.65 1 6 0 74 296.367 4 ↓
Lo Low (pH 4.5-6) 0.66 5.27 -46.94 2 6 1 71 297.375 4 ↓

Analogs

34926416
34926416
34926415
34926415
34926414
34926414

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[4-(morpholinomethyl)piperidine-1-carbonyl]cyclopropanecarboxylic (1R,2S)-2-[4-(morpholinomethyl)p…

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) 0.66 5.17 -56.88 0 6 -1 73 295.359 4 ↓
Mid Mid (pH 6-8) 0.66 7.16 -70.78 1 6 0 74 296.367 4 ↓
Lo Low (pH 4.5-6) 0.66 5.22 -54.94 2 6 1 71 297.375 4 ↓

Parameters Provided:

ring.id = 48229
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 = 48229 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=48229&filter.purchasability=annotated

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