UCSF
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Analogs

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Popular Name: 7,7-dimethyl-2,5-dioxo-N-[(1S)-1-(4-pyridyl)ethyl]-6,8-dihydro-1H-quinoline-3-carboxamide 7,7-dimethyl-2,5-dioxo-N-[(1S)-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) 1.55 5.39 -18.97 2 6 0 92 339.395 3 ↓
Hi High (pH 8-9.5) 2.01 4.7 -54.68 1 6 -1 95 338.387 3 ↓
Lo Low (pH 4.5-6) 1.55 5.85 -47.33 3 6 1 93 340.403 3 ↓

Analogs

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Popular Name: 7,7-dimethyl-2,5-dioxo-N-[(1R)-1-(4-pyridyl)ethyl]-6,8-dihydro-1H-quinoline-3-carboxamide 7,7-dimethyl-2,5-dioxo-N-[(1R)-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) 1.55 5.4 -19.17 2 6 0 92 339.395 3 ↓
Hi High (pH 8-9.5) 2.01 4.7 -54.61 1 6 -1 95 338.387 3 ↓
Lo Low (pH 4.5-6) 1.55 5.86 -46.93 3 6 1 93 340.403 3 ↓

Analogs

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Popular Name: (7R)-7-methyl-2,5-dioxo-N-(4-pyridylmethyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide (7R)-7-methyl-2,5-dioxo-N-(4-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) 0.58 4.21 -19.15 2 6 0 92 311.341 3 ↓
Hi High (pH 8-9.5) 1.04 3.53 -53.55 1 6 -1 95 310.333 3 ↓
Lo Low (pH 4.5-6) 0.58 4.67 -46.81 3 6 1 93 312.349 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-2,5-dioxo-N-(4-pyridylmethyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide (7S)-7-methyl-2,5-dioxo-N-(4-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) 0.58 4.21 -19.05 2 6 0 92 311.341 3 ↓
Hi High (pH 8-9.5) 1.04 3.53 -53.54 1 6 -1 95 310.333 3 ↓
Lo Low (pH 4.5-6) 0.58 4.67 -46.73 3 6 1 93 312.349 3 ↓

Parameters Provided:

ring.id = 377397
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 = 377397 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=377397&filter.purchasability=annotated

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