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Analogs

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Popular Name: N-[(1S,2S)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1S,2S)-2-[(3aR)-3a-benzyl-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) 2.29 8.68 -55.62 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.34 -17.16 3 9 0 117 549.716 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1S,2R)-2-[(3aR)-3a-benzyl-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) 2.29 8.65 -55.65 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.66 -16.91 3 9 0 117 549.716 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2S)-2-[(3aR)-3a-benzyl-2-ethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-[(3-oxocyc N-[(1R,2S)-2-[(3aR)-3a-benzyl-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) 2.29 8.1 -65.74 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 7.78 -15.89 3 9 0 117 549.716 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.29 8.54 -57.38 4 9 1 119 550.724 12 ↓
Hi High (pH 8-9.5) 2.29 8.23 -15.99 3 9 0 117 549.716 12 ↓

Parameters Provided:

ring.id = 198133
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 = 198133 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198133&filter.purchasability=annotated

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