UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(diallylamino)-3-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-2-propanol 1-(diallylamino)-3-(5,7-dimethyl…

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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) 7.10 2.31 -42.12 2 3 1 29 451.634 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(diallylamino)-3-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-2-propanol 1-(diallylamino)-3-(5,7-dimethyl…

Find On: PubMed — Wikipedia — Google

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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) 7.10 2.48 -42.91 2 3 1 29 451.634 10 ↓

Analogs

36624819
36624819
36624820
36624820

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Popular Name: [(2R)-3-(5,7-dimethyl-2,3-diphenyl-indol-1-yl)-2-hydroxy-propyl]-(2-hydroxyethyl)ammonium [(2R)-3-(5,7-dimethyl-2,3-diphen…

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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) 4.58 -3.66 -46.59 4 4 1 61 415.557 8 ↓

Analogs

36624819
36624819
36624820
36624820

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-(5,7-dimethyl-2,3-diphenyl-indol-1-yl)-2-hydroxy-propyl]-(2-hydroxyethyl)ammonium [(2S)-3-(5,7-dimethyl-2,3-diphen…

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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) 4.58 -3.67 -48.38 4 4 1 61 415.557 8 ↓

Parameters Provided:

ring.id = 230658
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 = 230658 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=230658&filter.purchasability=annotated

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