UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14555264
14555264

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Popular Name: (3S)-3-[(2R,3R,8R)-5-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-2,3-dimethyl-8-(3-methylbut- (3S)-3-[(2R,3R,8R)-5-hydroxy-8-[…

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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) 7.47 17.71 -156.4 0 6 -2 107 524.698 12 ↓
Mid Mid (pH 6-8) 7.47 16.48 -85.49 1 6 -1 104 525.706 12 ↓
Mid Mid (pH 6-8) 6.88 16.67 -76.58 0 6 -1 101 525.706 12 ↓

Analogs

14555261
14555261

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Popular Name: (3R)-3-[(2R,3R,8R)-5-hydroxy-8-[(2R)-2-isopropenyl-5-methyl-hex-4-enyl]-2,3-dimethyl-8-(3-methylbut- (3R)-3-[(2R,3R,8R)-5-hydroxy-8-[…

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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) 7.47 17.43 -147.1 0 6 -2 107 524.698 12 ↓
Mid Mid (pH 6-8) 7.47 16.23 -77.35 1 6 -1 104 525.706 12 ↓
Mid Mid (pH 6-8) 6.88 16.46 -73.23 0 6 -1 101 525.706 12 ↓

Analogs

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Popular Name: methyl methyl

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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) 7.78 17.1 -12.96 1 6 0 90 540.741 13 ↓
Mid Mid (pH 6-8) 7.19 17.8 -22.82 0 6 0 87 540.741 13 ↓

Analogs

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Popular Name: methyl methyl

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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) 7.78 16.8 -12.89 1 6 0 90 540.741 13 ↓
Mid Mid (pH 6-8) 7.19 17.42 -20.94 0 6 0 87 540.741 13 ↓

Parameters Provided:

ring.id = 246523
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 = 246523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246523&filter.purchasability=annotated

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