UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(3,3-dimethylbutanoyl)-N-methyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-1-(3,3-dimethylbutanoyl)-N-…

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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) 1.54 8.02 -13.89 0 5 0 54 317.433 5 ↓
Lo Low (pH 4.5-6) 1.54 8.49 -44.22 1 5 1 55 318.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(3,3-dimethylbutanoyl)-N-methyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-1-(3,3-dimethylbutanoyl)-N-…

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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) 1.54 8.71 -15.69 0 5 0 54 317.433 5 ↓
Lo Low (pH 4.5-6) 1.54 9.17 -41.02 1 5 1 55 318.441 5 ↓

Analogs

55371448
55371448
35149784
35149784
35149783
35149783
11754394
11754394

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-N-isopropyl-N-(3-pyridylmet…

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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) 0.67 5.29 -37.95 2 4 1 50 248.35 4 ↓
Lo Low (pH 4.5-6) 0.67 5.75 -98.85 3 4 2 51 249.358 4 ↓

Analogs

55371448
55371448
35149784
35149784
35149783
35149783
11754394
11754394

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-N-isopropyl-N-(3-pyridylmet…

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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) 0.67 5.01 -36.79 2 4 1 50 248.35 4 ↓
Lo Low (pH 4.5-6) 0.67 5.47 -82.51 3 4 2 51 249.358 4 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-4-hydroxy-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4S)-4-hydroxy-N-isopropyl-N-…

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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) -0.24 1.91 -41.92 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.24 2.37 -105.15 4 5 2 71 265.357 4 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-4-hydroxy-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4S)-4-hydroxy-N-isopropyl-N-…

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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) -0.24 1.72 -39.68 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.24 2.19 -88.81 4 5 2 71 265.357 4 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-4-hydroxy-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4R)-4-hydroxy-N-isopropyl-N-…

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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) -0.24 1.96 -38.59 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.24 2.42 -97.17 4 5 2 71 265.357 4 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-4-hydroxy-N-isopropyl-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4R)-4-hydroxy-N-isopropyl-N-…

Find On: PubMed — Wikipedia — Google

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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) -0.24 1.72 -41.12 3 5 1 70 264.349 4 ↓
Lo Low (pH 4.5-6) -0.24 2.19 -88.28 4 5 2 71 265.357 4 ↓

Analogs

55371448
55371448
35149784
35149784
35149783
35149783
25962930
25962930

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(2-dimethylaminoethyl)-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S)-N-(2-dimethylaminoethyl)-N-…

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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) 0.03 6.19 -113.23 3 5 2 54 278.4 6 ↓
Hi High (pH 8-9.5) 0.03 5.02 -59.23 2 5 1 50 277.392 6 ↓
Lo Low (pH 4.5-6) 0.03 6.67 -171.16 4 5 3 55 279.408 6 ↓

Analogs

55371448
55371448
35149784
35149784
35149783
35149783
25962930
25962930

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-dimethylaminoethyl)-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R)-N-(2-dimethylaminoethyl)-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) 0.03 6.12 -108.76 3 5 2 54 278.4 6 ↓
Hi High (pH 8-9.5) 0.03 4.86 -56.52 2 5 1 50 277.392 6 ↓
Lo Low (pH 4.5-6) 0.03 6.7 -170.74 4 5 3 55 279.408 6 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S)-N-(2-dimethylaminoethyl)-4-hydroxy-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4S)-N-(2-dimethylaminoethyl)…

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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) -0.88 2.83 -117.47 4 6 2 74 294.399 6 ↓
Hi High (pH 8-9.5) -0.88 1.63 -62.9 3 6 1 70 293.391 6 ↓
Lo Low (pH 4.5-6) -0.88 3.3 -174.63 5 6 3 76 295.407 6 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S)-N-(2-dimethylaminoethyl)-4-hydroxy-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4S)-N-(2-dimethylaminoethyl)…

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) -0.88 2.62 -107.04 4 6 2 74 294.399 6 ↓
Hi High (pH 8-9.5) -0.88 1.33 -54.3 3 6 1 70 293.391 6 ↓
Lo Low (pH 4.5-6) -0.88 3.2 -170.4 5 6 3 76 295.407 6 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-N-(2-dimethylaminoethyl)-4-hydroxy-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2S,4R)-N-(2-dimethylaminoethyl)…

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) -0.88 2.89 -108.28 4 6 2 74 294.399 6 ↓
Hi High (pH 8-9.5) -0.88 1.61 -55.4 3 6 1 70 293.391 6 ↓
Lo Low (pH 4.5-6) -0.88 3.36 -168.64 5 6 3 76 295.407 6 ↓

Analogs

36771572
36771572
36771571
36771571
36771570
36771570
36771569
36771569
20434627
20434627

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-N-(2-dimethylaminoethyl)-4-hydroxy-N-(3-pyridylmethyl)pyrrolidine-2-carboxamide (2R,4R)-N-(2-dimethylaminoethyl)…

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) -0.88 2.84 -114.17 4 6 2 74 294.399 6 ↓
Hi High (pH 8-9.5) -0.88 1.48 -58.82 3 6 1 70 293.391 6 ↓
Lo Low (pH 4.5-6) -0.88 3.3 -176.41 5 6 3 76 295.407 6 ↓

Parameters Provided:

ring.id = 186273
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 = 186273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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