UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36636076
36636076

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Popular Name: 2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-phenyl-2,1-benzo 2-[(5S)-4-methoxy-6-methyl-7,8-d…

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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) 4.87 10.48 -15.47 0 7 0 74 456.498 5 ↓
Mid Mid (pH 6-8) 4.87 12.33 -54.28 1 7 1 75 457.506 5 ↓

Analogs

36636075
36636075

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Popular Name: 2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1-(3-phenyl-2,1-benzo 2-[(5R)-4-methoxy-6-methyl-7,8-d…

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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) 4.87 10.42 -16.28 0 7 0 74 456.498 5 ↓
Mid Mid (pH 6-8) 4.87 12.32 -56.6 1 7 1 75 457.506 5 ↓

Analogs

36636078
36636078

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Popular Name: 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4, 1-[3-(4-chlorophenyl)-2,1-benzox…

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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) 5.55 11 -14.13 0 7 0 74 490.943 5 ↓
Mid Mid (pH 6-8) 5.55 12.85 -53.6 1 7 1 75 491.951 5 ↓

Analogs

36636077
36636077

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Popular Name: 1-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-2-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4, 1-[3-(4-chlorophenyl)-2,1-benzox…

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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) 5.55 10.94 -14.79 0 7 0 74 490.943 5 ↓
Mid Mid (pH 6-8) 5.55 12.85 -56.1 1 7 1 75 491.951 5 ↓

Parameters Provided:

ring.id = 101735
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 = 101735 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=101735&filter.purchasability=annotated

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