UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.97 4.32 -10.24 1 5 0 56 279.384 5 ↓

Analogs

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

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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) 1.97 4.33 -9.89 1 5 0 56 279.384 5 ↓

Analogs

36228097
36228097
36228096
36228096

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Popular Name: N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-carboxamide N-ethyl-N-[[(3S)-tetrahydrofuran…

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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) 0.08 2.62 -11.25 1 5 0 58 223.276 4 ↓

Analogs

36228097
36228097
36228096
36228096

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Popular Name: N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]-1H-pyrazole-4-carboxamide N-ethyl-N-[[(3R)-tetrahydrofuran…

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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) 0.08 2.46 -10.11 1 5 0 58 223.276 4 ↓

Analogs

36166697
36166697
36166423
36166423
36163890
36163890
36200489
36200489
36200467
36200467

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

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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) 0.52 3.96 -11.7 1 5 0 58 251.33 4 ↓

Analogs

36166697
36166697
36166423
36166423
36163890
36163890
36200489
36200489
36200467
36200467

Draw Identity 99% 90% 80% 70%

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

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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) 0.52 3.91 -10.15 1 5 0 58 251.33 4 ↓

Analogs

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Popular Name: 1,3,5-trimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-carboxamide 1,3,5-trimethyl-N-[[(3S)-tetrahy…

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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) 0.44 2.49 -12.37 1 5 0 56 237.303 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-trimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-carboxamide 1,3,5-trimethyl-N-[[(3R)-tetrahy…

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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) 0.44 2.49 -11.75 1 5 0 56 237.303 3 ↓

Analogs

41939305
41939305

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Popular Name: 5-chloro-1,3-dimethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]pyrazole-4-carboxamide 5-chloro-1,3-dimethyl-N-[[(3S)-t…

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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) 1.02 2.39 -9.87 1 5 0 56 257.721 3 ↓

Analogs

41939302
41939302

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Popular Name: 5-chloro-1,3-dimethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]pyrazole-4-carboxamide 5-chloro-1,3-dimethyl-N-[[(3R)-t…

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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) 1.02 2.38 -9.78 1 5 0 56 257.721 3 ↓

Parameters Provided:

ring.id = 308021
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 = 308021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=308021&filter.purchasability=annotated

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