UCSF
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Analogs

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Popular Name: (1S)-1-(1H-benzimidazol-2-yl)-N-[[7-fluoro-2-(3-methoxyphenyl)-3-quinolyl]methyl]ethanamine (1S)-1-(1H-benzimidazol-2-yl)-N-…

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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) 5.05 9.38 -18.77 2 5 0 63 426.495 6 ↓
Mid Mid (pH 6-8) 5.05 9.86 -39.38 3 5 1 64 427.503 6 ↓
Lo Low (pH 4.5-6) 5.05 11.34 -144.25 4 5 2 69 428.511 6 ↓

Analogs

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Popular Name: (1R)-1-(1H-benzimidazol-2-yl)-N-[[7-fluoro-2-(3-methoxyphenyl)-3-quinolyl]methyl]ethanamine (1R)-1-(1H-benzimidazol-2-yl)-N-…

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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) 5.05 9.46 -15.82 2 5 0 63 426.495 6 ↓
Mid Mid (pH 6-8) 5.05 9.96 -35.55 3 5 1 64 427.503 6 ↓
Lo Low (pH 4.5-6) 5.05 11.32 -144.55 4 5 2 69 428.511 6 ↓

Analogs

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Popular Name: (1S)-1-(1H-benzimidazol-2-yl)-N-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methyl]ethanamine (1S)-1-(1H-benzimidazol-2-yl)-N-…

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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) 5.36 10.49 -13.18 2 5 0 63 422.532 6 ↓
Lo Low (pH 4.5-6) 5.36 11.85 -105.73 4 5 2 69 424.548 6 ↓
Lo Low (pH 4.5-6) 5.36 11.3 -77.56 4 5 2 65 424.548 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1H-benzimidazol-2-yl)-N-[[2-(4-methoxyphenyl)-7-methyl-3-quinolyl]methyl]ethanamine (1R)-1-(1H-benzimidazol-2-yl)-N-…

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) 5.36 10.46 -12.91 2 5 0 63 422.532 6 ↓
Lo Low (pH 4.5-6) 5.36 11.83 -105.4 4 5 2 69 424.548 6 ↓
Lo Low (pH 4.5-6) 5.36 11.25 -76.77 4 5 2 65 424.548 6 ↓

Parameters Provided:

ring.id = 72848
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 = 72848 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=72848&filter.purchasability=annotated

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