UCSF
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Analogs

11818735
11818735

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Popular Name: (1S)-1-tert-butyl-2-[[5-(methoxymethyl)-2-furyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1S)-1-tert-butyl-2-[[5-(methoxy…

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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) 4.91 1.92 -37.31 2 4 1 43 353.486 5 ↓

Analogs

11818734
11818734

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Popular Name: (1R)-1-tert-butyl-2-[[5-(methoxymethyl)-2-furyl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (1R)-1-tert-butyl-2-[[5-(methoxy…

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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) 4.91 10.75 -38.13 2 4 1 43 353.486 5 ↓
Mid Mid (pH 6-8) 4.91 9.19 -8.21 1 4 0 41 352.478 5 ↓

Analogs

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Popular Name: [5-[[(1R,9aS)-1-isobutyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-furyl]methanol [5-[[(1R,9aS)-1-isobutyl-1,3,4,9…

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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) 4.24 8.53 -40.6 3 4 1 54 339.459 5 ↓
Mid Mid (pH 6-8) 4.24 7.2 -9.02 2 4 0 52 338.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(1S,9aS)-1-isobutyl-1,3,4,9a-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-2-furyl]methanol [5-[[(1S,9aS)-1-isobutyl-1,3,4,9…

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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) 4.24 8.38 -41.59 3 4 1 54 339.459 5 ↓
Mid Mid (pH 6-8) 4.24 5.95 -9.39 2 4 0 52 338.451 5 ↓

Parameters Provided:

ring.id = 51643
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 = 51643 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51643&filter.purchasability=annotated

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