UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36778368
36778368
36778369
36778369
11754393
11754393

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-N-isopropyl-N-(2-pyridylmet…

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) 0.74 5.27 -40.21 2 4 1 50 248.35 4 ↓
Lo Low (pH 4.5-6) 0.74 5.98 -96.85 3 4 2 51 249.358 4 ↓

Analogs

36778368
36778368
36778369
36778369
11754393
11754393

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-N-isopropyl-N-(2-pyridylmet…

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) 0.74 4.96 -35.21 2 4 1 50 248.35 4 ↓
Lo Low (pH 4.5-6) 0.74 5.84 -95.23 3 4 2 51 249.358 4 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-isopropyl-N-…

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) -0.18 1.9 -44.64 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.18 2.63 -104.41 4 5 2 71 265.357 4 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-isopropyl-N-…

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) -0.18 1.68 -37.91 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.18 2.14 -88.07 4 5 2 71 265.357 4 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4R)-4-hydroxy-N-isopropyl-N-…

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) -0.18 1.96 -40.54 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.18 2.7 -97.35 4 5 2 71 265.357 4 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-N-isopropyl-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-N-isopropyl-N-…

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) -0.18 1.84 -46.73 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.18 2.15 -87.64 4 5 2 71 265.357 4 ↓

Analogs

36778368
36778368
36778369
36778369

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-N-(2-methoxyethyl)-N-(2-pyr…

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) 0.05 4.37 -41.15 2 5 1 59 264.349 6 ↓
Lo Low (pH 4.5-6) 0.05 4.78 -79.06 3 5 2 60 265.357 6 ↓

Analogs

36778368
36778368
36778369
36778369

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-N-(2-methoxyethyl)-N-(2-pyr…

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) 0.05 4.34 -35.05 2 5 1 59 264.349 6 ↓
Lo Low (pH 4.5-6) 0.05 4.84 -82.51 3 5 2 60 265.357 6 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-(2-methoxyet…

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) -0.86 0.92 -36.85 3 6 1 79 280.348 6 ↓
Lo Low (pH 4.5-6) -0.86 1.41 -81.77 4 6 2 81 281.356 6 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-(2-methoxyet…

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) -0.86 1.04 -37.54 3 6 1 79 280.348 6 ↓
Lo Low (pH 4.5-6) -0.86 1.53 -87.23 4 6 2 81 281.356 6 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4R)-4-hydroxy-N-(2-methoxyet…

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) -0.86 0.99 -34.62 3 6 1 79 280.348 6 ↓
Lo Low (pH 4.5-6) -0.86 1.48 -81.38 4 6 2 81 281.356 6 ↓

Analogs

36778324
36778324
36778325
36778325
36778326
36778326
36778327
36778327
20434379
20434379

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-N-(2-methoxyethyl)-N-(2-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-N-(2-methoxyet…

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) -0.86 1.05 -39.34 3 6 1 79 280.348 6 ↓
Lo Low (pH 4.5-6) -0.86 1.54 -89.03 4 6 2 81 281.356 6 ↓

Parameters Provided:

ring.id = 276746
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 = 276746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=276746&filter.purchasability=annotated

Embed Link to Results