UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

29911557
29911557
29911561
29911561

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-3-(3,5-dimethoxyphenyl)propanamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 4.01 10.27 -45.94 2 5 1 52 397.539 8 ↓
Mid Mid (pH 6-8) 4.01 8.04 -10.82 1 5 0 51 396.531 8 ↓

Analogs

25459742
25459742

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Popular Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]-3-(3-fluorophenyl)propanamide N-[2-(3,4-dihydro-1H-isoquinolin…

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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) 4.11 11.7 -45.59 2 3 1 34 355.477 6 ↓
Mid Mid (pH 6-8) 4.11 9.47 -8.97 1 3 0 32 354.469 6 ↓

Analogs

25460935
25460935

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Popular Name: 3-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-propyl]propanamide 3-(2-chlorophenyl)-N-[2-(3,4-dih…

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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) 4.60 12.06 -43.53 2 3 1 34 371.932 6 ↓
Mid Mid (pH 6-8) 4.60 9.83 -8.59 1 3 0 32 370.924 6 ↓

Parameters Provided:

ring.id = 147592
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 = 147592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147592&filter.purchasability=annotated

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