UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-methyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-methyl-N-[[(3R)-1-propylpyrrol…

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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) 0.92 5.22 -42.82 2 5 1 51 251.354 5 ↓

Analogs

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Popular Name: 1-methyl-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-methyl-N-[[(3S)-1-propylpyrrol…

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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) 0.92 5.17 -43.23 2 5 1 51 251.354 5 ↓

Analogs

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Popular Name: 1-tert-butyl-5-ethyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-ethyl-N-[[(3R)-1-…

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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) 2.90 8.03 -40.96 2 5 1 51 321.489 7 ↓

Analogs

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Popular Name: 1-tert-butyl-5-ethyl-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-ethyl-N-[[(3S)-1-…

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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) 2.90 7.98 -41.44 2 5 1 51 321.489 7 ↓

Analogs

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Popular Name: 1-tert-butyl-5-methyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-methyl-N-[[(3R)-1…

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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) 2.33 7.48 -41.43 2 5 1 51 307.462 6 ↓

Analogs

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Popular Name: 1-tert-butyl-5-methyl-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-methyl-N-[[(3S)-1…

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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) 2.33 7.43 -41.9 2 5 1 51 307.462 6 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-tert-butyl-N-[[(3R)-1-propylpy…

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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) 3.24 7.69 -43.44 2 5 1 51 361.432 7 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-tert-butyl-N-[[(3S)-1-propylpy…

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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) 3.24 7.64 -43.97 2 5 1 51 361.432 7 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3R)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-N-[[(3R)-1-propylpy…

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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) 2.10 7.23 -41.82 2 5 1 51 293.435 6 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-N-[[(3S)-1-propylpy…

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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) 2.10 7.18 -42.31 2 5 1 51 293.435 6 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3R)-1-ethylpyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-tert-butyl-N-[[(3R)-1-ethylpyr…

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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) 2.74 6.97 -43.1 2 5 1 51 347.405 6 ↓

Analogs

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Popular Name: 1-tert-butyl-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide 1-tert-butyl-N-[[(3S)-1-ethylpyr…

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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) 2.74 6.96 -43.43 2 5 1 51 347.405 6 ↓

Analogs

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

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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) 1.85 5.98 -50.98 2 5 1 51 319.351 5 ↓

Analogs

52269792
52269792
52269797
52269797
45663066
45663066

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Popular Name: N-[[(3S)-1-isopropylpyrrolidin-3-yl]methyl]-5-methyl-1-propyl-pyrazole-4-carboxamide N-[[(3S)-1-isopropylpyrrolidin-3…

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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) 1.81 7.03 -40.43 2 5 1 51 293.435 6 ↓

Analogs

52269792
52269792
52269797
52269797
45663066
45663066

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-1-isopropylpyrrolidin-3-yl]methyl]-5-methyl-1-propyl-pyrazole-4-carboxamide N-[[(3R)-1-isopropylpyrrolidin-3…

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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) 1.81 7.08 -40.36 2 5 1 51 293.435 6 ↓

Parameters Provided:

ring.id = 56449
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 = 56449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56449&filter.purchasability=annotated

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