UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-c]pyrazole-5-carboxamide 1,3-dimethyl-N-[(1-methylpyrazol…

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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 4.15 -12.63 1 6 0 65 289.364 3 ↓

Analogs

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Popular Name: 1-methyl-3-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thieno[4,5-d]pyrazole-5-carboxam 1-methyl-3-(trifluoromethyl)-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) 2.24 5.48 -13.93 1 6 0 65 371.388 4 ↓

Analogs

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Popular Name: N-[(1-ethyl-3-methyl-pyrazol-4-yl)methyl]-N,1-dimethyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5-ca N-[(1-ethyl-3-methyl-pyrazol-4-y…

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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) 2.64 8.22 -17.48 0 6 0 56 385.415 5 ↓

Analogs

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Popular Name: N-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]-N,1-dimethyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5-ca N-[(1-ethyl-5-methyl-pyrazol-4-y…

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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) 2.64 7.44 -20.06 0 6 0 56 385.415 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5- N-[(1R)-1-(1-ethyl-3-methyl-pyra…

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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) 2.95 6.74 -16.47 1 6 0 65 385.415 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(1-ethyl-3-methyl-pyrazol-4-yl)ethyl]-1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5- N-[(1S)-1-(1-ethyl-3-methyl-pyra…

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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) 2.95 6.74 -16.4 1 6 0 65 385.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]-1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5- N-[(1R)-1-(1-ethyl-5-methyl-pyra…

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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) 2.95 6.6 -13.95 1 6 0 65 385.415 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(1-ethyl-5-methyl-pyrazol-4-yl)ethyl]-1-methyl-3-(trifluoromethyl)thieno[4,5-d]pyrazole-5- N-[(1S)-1-(1-ethyl-5-methyl-pyra…

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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) 2.95 6.61 -13.92 1 6 0 65 385.415 5 ↓

Parameters Provided:

ring.id = 56618
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 = 56618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56618&filter.purchasability=annotated

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