UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[(1-isopropylpyrazolo[4,5-e]pyridine-5-carbonyl)amino]-3-phenyl-propanoic (2S)-2-[(1-isopropylpyrazolo[4,5…

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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) 0.29 8.33 -55.52 1 7 -1 100 351.386 6 ↓

Analogs

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Popular Name: (2S)-2-[2-cyanoethyl-(1-isopropylpyrazolo[4,5-e]pyridine-5-carbonyl)amino]-3-phenyl-propanoic (2S)-2-[2-cyanoethyl-(1-isopropy…

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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) -0.48 10.84 -49.61 0 8 -1 115 404.45 8 ↓

Analogs

23875279
23875279

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Popular Name: 1-isopropyl-6-methyl-N-phenethyl-pyrazolo[4,5-e]pyridine-5-carboxamide 1-isopropyl-6-methyl-N-phenethyl…

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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) 2.90 8.77 -12.76 1 5 0 60 322.412 5 ↓

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-1-isopropyl-6-methyl-pyrazolo[4,5-e]pyridine-5-carboxamide N-[2-(3-fluorophenyl)ethyl]-1-is…

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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) 3.04 8.84 -14.33 1 5 0 60 340.402 5 ↓

Analogs

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Popular Name: 1-isobutyl-N-methyl-N-phenethyl-pyrazolo[3,4-b]pyridine-5-carboxamide 1-isobutyl-N-methyl-N-phenethyl-…

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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) 2.67 10.21 -12.65 0 5 0 51 336.439 6 ↓

Analogs

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Popular Name: N-[2-(2-chlorophenyl)ethyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide N-[2-(2-chlorophenyl)ethyl]-3-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) 2.56 6.35 -11.54 2 5 0 71 314.776 4 ↓

Parameters Provided:

ring.id = 121377
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 = 121377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=121377&filter.purchasability=annotated

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