UCSF
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Analogs

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Popular Name: (1-aminocyclohexyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (1-aminocyclohexyl)-(3,4-dihydro…

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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) 2.44 6.09 -49.28 3 3 1 48 259.373 1 ↓
Hi High (pH 8-9.5) 2.44 5.82 -8.77 2 3 0 46 258.365 1 ↓

Analogs

41065264
41065264
41065273
41065273

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Popular Name: (1-aminocyclohexyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (1-aminocyclohexyl)-(7-hydroxy-3…

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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) 1.94 3.05 -50.1 4 4 1 68 275.372 1 ↓
Mid Mid (pH 6-8) 1.94 2.8 -7.46 3 4 0 67 274.364 1 ↓

Analogs

41065210
41065210
41065264
41065264
41065265
41065265
41065273
41065273
41065987
41065987

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Popular Name: (4-aminocyclohexyl)-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (4-aminocyclohexyl)-(7-hydroxy-3…

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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) 0.73 3.22 -54.74 4 4 1 68 275.372 1 ↓

Parameters Provided:

ring.id = 47293
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 = 47293 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=47293&filter.purchasability=annotated

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