UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37787553
37787553
37787554
37787554

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Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-1,3,5-trimethyl-pyrazol-4-amine N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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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) 2.51 6.25 -6.39 1 3 0 30 231.343 3 ↓
Mid Mid (pH 6-8) 2.51 6.38 -25.36 2 3 1 31 232.351 3 ↓

Analogs

37787553
37787553
37787554
37787554

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-1,3,5-trimethyl-pyrazol-4-amine N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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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) 2.51 6.29 -6.19 1 3 0 30 231.343 3 ↓
Mid Mid (pH 6-8) 2.51 6.42 -26.48 2 3 1 31 232.351 3 ↓

Analogs

37786690
37786690
37786691
37786691
37786850
37786850
37786851
37786851
37786907
37786907

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Popular Name: 2-[4-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methylamino]pyrazol-1-yl]acetamide 2-[4-[[(1R,4R,5R)-5-bicyclo[2.2.…

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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) 0.80 2.55 -14.95 3 5 0 73 246.314 5 ↓

Analogs

37786690
37786690
37786691
37786691
37786850
37786850
37786851
37786851
37786907
37786907

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methylamino]pyrazol-1-yl]acetamide 2-[4-[[(1R,4R,5S)-5-bicyclo[2.2.…

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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) 0.80 2.56 -14.4 3 5 0 73 246.314 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5R)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine N-[[(1R,4R,5R)-5-bicyclo[2.2.1]h…

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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) 2.05 5.34 -5.14 1 4 0 39 247.342 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R,4R,5S)-5-bicyclo[2.2.1]hept-2-enyl]methyl]-1-(2-methoxyethyl)pyrazol-4-amine N-[[(1R,4R,5S)-5-bicyclo[2.2.1]h…

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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) 2.05 5.36 -4.91 1 4 0 39 247.342 6 ↓

Parameters Provided:

ring.id = 550343
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 = 550343 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=550343&filter.purchasability=annotated

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