UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -0.58 -136.19 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.57 -76.14 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.45 -90.08 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -0.73 -136.61 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.72 -76.83 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -2.6 -88.49 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -1.55 -135.05 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.54 -75.15 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.42 -88.58 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4Z)-4-[(2Z)-2-[(2S)-2-carboxy-6-hydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)te (2R,4Z)-4-[(2Z)-2-[(2S)-2-carbox…

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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) -5.58 -1.46 -135.55 6 15 -2 255 548.457 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.34 -88.04 7 15 -1 252 549.465 7 ↓
Lo Low (pH 4.5-6) -5.58 -3.45 -75.64 7 15 -1 252 549.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Descarboxy-betanidin; C17757 2-Descarboxy-betanidin; C17757

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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) -4.73 4.37 -86.91 3 8 -1 136 343.315 3 ↓
Lo Low (pH 4.5-6) -4.73 2.39 -45.82 4 8 0 133 344.323 3 ↓

Parameters Provided:

ring.id = 41021
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 = 41021 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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