UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36165729
36165729
37791605
37791605
37791606
37791606
37791639
37791639
37841487
37841487

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide N-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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 3.55 -40.32 3 5 1 62 223.3 4 ↓

Analogs

37791605
37791605
37791606
37791606
37841487
37841487
37841488
37841488
37841505
37841505

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Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1H-pyrazole-4-carboxamide N-[[(2S)-1-ethylpyrrolidin-2-yl]…

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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 3.57 -40.6 3 5 1 62 223.3 4 ↓

Analogs

36165738
36165738
37782779
37782779
37782780
37782780
37791619
37791619
37791620
37791620

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Popular Name: N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[[(2R)-1-ethylpyrrolidin-2-yl]…

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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) 0.68 4.62 -41.26 3 5 1 62 251.354 4 ↓

Analogs

37782779
37782779
37782780
37782780
37791619
37791619
37791620
37791620
37841503
37841503

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide N-[[(2S)-1-ethylpyrrolidin-2-yl]…

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) 0.68 4.64 -40.8 3 5 1 62 251.354 4 ↓

Analogs

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Popular Name: 1-methyl-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide 1-methyl-N-[[(2S)-1-methylpyrrol…

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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) 1.06 4.38 -50.79 2 5 1 51 291.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide 1-methyl-N-[[(2R)-1-methylpyrrol…

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) 1.06 4.89 -53.38 2 5 1 51 291.297 4 ↓

Parameters Provided:

ring.id = 82277
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 = 82277 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82277&filter.purchasability=annotated

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