UCSF
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Analogs

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Popular Name: 6-(5-methyl-1H-indol-3-yl)pyridin-2-amine 6-(5-methyl-1H-indol-3-yl)pyridi…

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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) 2.99 5.94 -10.69 3 3 0 55 223.279 1 ↓
Mid Mid (pH 6-8) 2.99 6.16 -29.65 4 3 1 56 224.287 1 ↓

Analogs

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Popular Name: 2-(7-methyl-1H-indol-3-yl)pyridine-4-carboxamide 2-(7-methyl-1H-indol-3-yl)pyridi…

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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) 1.91 3.96 -13.72 3 4 0 72 251.289 2 ↓

Analogs

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Popular Name: 2-methyl-N-[2-(5-methyl-1H-indol-3-yl)-3-pyridyl]propanamide 2-methyl-N-[2-(5-methyl-1H-indol…

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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) 3.42 7.91 -16.45 2 4 0 58 293.37 3 ↓

Parameters Provided:

ring.id = 32976
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 = 32976 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=32976&filter.purchasability=annotated

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