UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,3-dimethyl-1-propyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrazole-4-carboxamide N,3-dimethyl-1-propyl-N-[[(2S)-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) 1.26 6.54 -11.15 0 5 0 47 279.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,3-dimethyl-1-propyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrazole-4-carboxamide N,3-dimethyl-1-propyl-N-[[(2R)-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) 1.26 6.67 -14.25 0 5 0 47 279.384 5 ↓

Analogs

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Popular Name: 1-tert-butyl-5-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-methyl-N-[[(2S)-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) 1.80 4.71 -9.09 1 5 0 56 279.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-5-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]pyrazole-4-carboxamide 1-tert-butyl-5-methyl-N-[[(2R)-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) 1.80 4.76 -8.99 1 5 0 56 279.384 4 ↓

Analogs

65898556
65898556
68243382
68243382
36166396
36166396
36166399
36166399
42426621
42426621

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Popular Name: N,3,5-trimethyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]-1H-pyrazole-4-carboxamide N,3,5-trimethyl-N-[[(2S)-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) 0.54 4.38 -9.16 1 5 0 58 251.33 3 ↓

Analogs

65898556
65898556
68243382
68243382
36166396
36166396
36166399
36166399
42426621
42426621

Draw Identity 99% 90% 80% 70%

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

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) 0.54 4.87 -11.91 1 5 0 58 251.33 3 ↓

Parameters Provided:

ring.id = 533776
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 = 533776 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=533776&filter.purchasability=annotated

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