UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidyl]acetamide 2-[1-(1-phenylpyrazolo[3,4-d]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) 1.54 7.6 -13.47 2 7 0 90 336.399 4 ↓

Analogs

4167187
4167187

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Popular Name: N,N-diethyl-1-[7-(m-tolyl)-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]-piperidine-3-car N,N-diethyl-1-[7-(m-tolyl)-3,5,7…

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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) 3.10 -0.23 -16.03 0 7 0 67 392.507 5 ↓

Analogs

4167186
4167186

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Popular Name: N,N-diethyl-1-[7-(m-tolyl)-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl]-piperidine-3-car N,N-diethyl-1-[7-(m-tolyl)-3,5,7…

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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) 3.10 12.56 -13.08 0 7 0 67 392.507 5 ↓

Analogs

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Popular Name: 6-chloro-1-(4-chlorophenyl)-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine 6-chloro-1-(4-chlorophenyl)-4-(p…

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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) 4.17 10.58 -6.87 0 5 0 47 348.237 2 ↓

Analogs

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Popular Name: 1-[6-chloro-1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide 1-[6-chloro-1-(4-chlorophenyl)-1…

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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) 2.77 7.23 -15.8 2 7 0 90 391.262 3 ↓

Analogs

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Popular Name: 1-[6-chloro-1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide 1-[6-chloro-1-(4-fluorophenyl)-1…

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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) 2.25 6.78 -16.08 2 7 0 90 374.807 3 ↓

Analogs

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Popular Name: 6-chloro-1-(4-methylphenyl)-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine 6-chloro-1-(4-methylphenyl)-4-(p…

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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) 3.94 10.74 -8.21 0 5 0 47 327.819 2 ↓

Parameters Provided:

ring.id = 226305
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 = 226305 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226305&filter.purchasability=annotated

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