UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-5-(4-methylpyrimidin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole 1-[(4-fluorophenyl)methyl]-5-(4-…

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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) 2.60 10.46 -10.32 0 5 0 47 309.348 3 ↓

Analogs

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Popular Name: 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethyl-pyrimidin-4-amine 2-[1-[(4-fluorophenyl)methyl]-4,…

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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) 2.61 11.8 -36.28 1 6 1 51 339.398 4 ↓
Mid Mid (pH 6-8) 2.61 11.37 -10.97 0 6 0 50 338.39 4 ↓

Analogs

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Popular Name: 2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-5-methyl-pyrimidin-4-amine 2-[1-[(4-fluorophenyl)methyl]-4,…

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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) 2.42 9.8 -35.87 3 6 1 74 325.371 3 ↓
Mid Mid (pH 6-8) 2.42 9.37 -10.49 2 6 0 73 324.363 3 ↓

Analogs

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Popular Name: 1-[(4-fluorophenyl)methyl]-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole 1-[(4-fluorophenyl)methyl]-5-pyr…

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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) 2.16 9.85 -10.24 0 5 0 47 295.321 3 ↓

Analogs

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Popular Name: N-ethyl-2-[1-[(4-fluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyrimidin-4-amine N-ethyl-2-[1-[(4-fluorophenyl)me…

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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 10.34 -10.11 1 6 0 59 338.39 5 ↓
Mid Mid (pH 6-8) 2.74 10.77 -36.2 2 6 1 60 339.398 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(4-fluorophenyl)methyl]-5-(5-fluoropyrimidin-2-yl)-4,6-dihydropyrrolo[3,4-c]pyrazole 1-[(4-fluorophenyl)methyl]-5-(5-…

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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) 2.69 9.92 -8.69 0 5 0 47 313.311 3 ↓

Parameters Provided:

ring.id = 523847
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 = 523847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=523847&filter.purchasability=annotated

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