UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[[(1S)-2-[(3aR)-2-methyl-3-oxo-3a-(2-pyridylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1- N-[[(1S)-2-[(3aR)-2-methyl-3-oxo…

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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) 0.17 6.59 -77.19 5 12 1 161 550.64 9 ↓
Mid Mid (pH 6-8) 0.17 6.33 -35.42 4 12 0 159 549.632 9 ↓
Lo Low (pH 4.5-6) 0.17 6.18 -112.09 6 12 2 162 551.648 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-2-[(3aR)-2-methyl-3-oxo-3a-(2-pyridylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1- N-[[(1R)-2-[(3aR)-2-methyl-3-oxo…

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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) 0.17 6.62 -82.15 5 12 1 161 550.64 9 ↓
Mid Mid (pH 6-8) 0.17 6.37 -37.73 4 12 0 159 549.632 9 ↓
Lo Low (pH 4.5-6) 0.17 6.22 -121.05 6 12 2 162 551.648 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1S)-2-[(3aS)-2-methyl-3-oxo-3a-(2-pyridylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1- N-[[(1S)-2-[(3aS)-2-methyl-3-oxo…

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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) 0.17 6.4 -74.29 5 12 1 161 550.64 9 ↓
Mid Mid (pH 6-8) 0.17 6.14 -32.12 4 12 0 159 549.632 9 ↓
Lo Low (pH 4.5-6) 0.17 6.1 -114.83 6 12 2 162 551.648 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(1R)-2-[(3aS)-2-methyl-3-oxo-3a-(2-pyridylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1- N-[[(1R)-2-[(3aS)-2-methyl-3-oxo…

Find On: PubMed — Wikipedia — Google

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) 0.17 6.37 -74.27 5 12 1 161 550.64 9 ↓
Mid Mid (pH 6-8) 0.17 6.11 -31.73 4 12 0 159 549.632 9 ↓
Lo Low (pH 4.5-6) 0.17 6.07 -106.08 6 12 2 162 551.648 9 ↓

Parameters Provided:

ring.id = 198135
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 = 198135 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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