UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,5R,8R,9R,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5R,6R)-3,4, (3R,5R,8R,9R,10R,13R,14S,17S)-14…

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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) 1.05 2.99 -20.4 4 9 0 143 534.646 4 ↓

Analogs

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Popular Name: (3R,5R,8R,9R,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5R,6S)-3,4, (3R,5R,8R,9R,10R,13R,14S,17S)-14…

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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) 1.05 2.5 -17.87 4 9 0 143 534.646 4 ↓

Analogs

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Popular Name: (3R,5R,8R,9R,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5S,6R)-3,4, (3R,5R,8R,9R,10R,13R,14S,17S)-14…

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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) 1.05 1.84 -19.05 4 9 0 143 534.646 4 ↓

Analogs

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Popular Name: (3R,5R,8R,9R,10R,13R,14S,17S)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3S,4S,5S,6S)-3,4, (3R,5R,8R,9R,10R,13R,14S,17S)-14…

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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) 1.05 1.49 -18.85 4 9 0 143 534.646 4 ↓

Analogs

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Popular Name: 17489-40-6; C17522; Mallogenin-3-o-alpha-L-rhamnopyranoside; Malloside 17489-40-6; C17522; Mallogenin-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) 0.86 0.99 -17.65 5 9 0 146 536.662 3 ↓

Analogs

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Popular Name: 17669-76-0; C17523; Panogenin-3-o-alpha-L-rhamnopyranoside; Panoside 17669-76-0; C17523; Panogenin-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) -0.32 -1.26 -18.12 6 10 0 166 552.661 4 ↓

Analogs

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Popular Name: C17524; Coroglaucigenin-3-o-alpha-L-rhamnopyranoside C17524; Coroglaucigenin-3-o-alph…

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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) 0.60 0.57 -17.28 5 9 0 146 536.662 4 ↓

Analogs

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Popular Name: (5beta)-3beta-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide; 3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (3beta,5beta)-; 3-beta-O-(2,6-Dideoxy-beta-D-ribo-hexopyranosyl)-14-hydroxy-5-beta-card- (5beta)-3beta-((2,6-Dideoxy-beta…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81024-3-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #3 Of 8), Other Other 75 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 74.8 0.28 Functional ≤ 10μM

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) 2.47 6.24 -14.06 3 7 0 105 504.664 3 ↓

Analogs

42805593
42805593
43693326
43693326

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Popular Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyl-tetrah 3-[(3S,5S,8R,9S,10S,13R,14S,17R)…

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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) 1.57 5.57 -15.88 3 9 0 124 550.689 5 ↓

Analogs

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Popular Name: (3R,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2 (3R,5R,8R,9S,10S,13S,14S,17R)-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) 1.45 6.5 -21.5 3 9 0 132 548.673 5 ↓

Analogs

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Popular Name: (3R,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2 (3R,5R,8R,9S,10S,13S,14S,17R)-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) 1.45 6.09 -21.74 3 9 0 132 548.673 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2 (3R,5R,8R,9S,10S,13S,14S,17R)-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) 1.45 5.38 -20.25 3 9 0 132 548.673 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,5R,8R,9S,10S,13S,14S,17R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2 (3R,5R,8R,9S,10S,13S,14S,17R)-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) 1.45 5.05 -20.24 3 9 0 132 548.673 5 ↓

Analogs

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Popular Name: Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-11,14-dihydroxy-, (3-beta,11-alpha)-; LS-52332; NSC 123977; Sarmentogenin-D-digitalosid [German]; Sarnovid; Sarnovid [German]; Sarnovide Card-20(22)-enolide, 3-((6-deoxy…

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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) 1.26 3.67 -17.66 4 9 0 135 550.689 4 ↓

Analogs

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Popular Name: Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-11,14-dihydroxy-, (3-beta,11-alpha)-; LS-52332; NSC 123977; Sarmentogenin-D-digitalosid [German]; Sarnovid; Sarnovid [German]; Sarnovide Card-20(22)-enolide, 3-((6-deoxy…

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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) 1.26 3.26 -17.97 4 9 0 135 550.689 4 ↓

Analogs

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Popular Name: Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-11,14-dihydroxy-, (3-beta,11-alpha)-; LS-52332; NSC 123977; Sarmentogenin-D-digitalosid [German]; Sarnovid; Sarnovid [German]; Sarnovide Card-20(22)-enolide, 3-((6-deoxy…

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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) 1.26 2.55 -16.46 4 9 0 135 550.689 4 ↓

Analogs

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Popular Name: Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-D-galactopyranosyl)oxy)-11,14-dihydroxy-, (3-beta,11-alpha)-; LS-52332; NSC 123977; Sarmentogenin-D-digitalosid [German]; Sarnovid; Sarnovid [German]; Sarnovide Card-20(22)-enolide, 3-((6-deoxy…

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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) 1.26 2.23 -16.35 4 9 0 135 550.689 4 ↓

Parameters Provided:

ring.id = 38869
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 = 38869 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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