UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyl-oxepan-3-yl]-7-hydroxy-4,4,8 [(3R,5R,7R,8R,9R,10S,13S,17R)-17…

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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) 5.37 7.95 -9.5 3 6 0 96 532.762 3 ↓

Analogs

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Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-7-hydroxy-17-[(3S,5R,6S)-5-hydroxy-6-(1-hydroxy-1-methyl-ethyl)tetrahy [(3R,5R,7R,8R,9R,10S,13S,17R)-7-…

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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) 5.37 8.27 -8.9 3 6 0 96 532.762 4 ↓

Analogs

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Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-17-[(2R,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methyl-propyl]-2-ethoxy-tetrahy [(3R,5R,7R,8R,9R,10S,13S,17R)-17…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 5400 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 5400 0.18 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) 5.71 9.59 -9.37 3 7 0 105 576.815 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methyl-propyl]-2-ethoxy-tetrahy [(3R,5R,7R,8R,9R,10S,13S,17R)-17…

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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) 5.71 9.89 -9.47 3 7 0 105 576.815 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,5R,7R,8R,9R,10S,13S,17R)-7-hydroxy-17-[(2S,3S,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methyl-propyl]- [(3R,5R,7R,8R,9R,10S,13S,17R)-7-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 6900 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80418 Z80418 RAW264.7 (Monocytic-macrophage Leukemia Cells) 6900 0.18 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) 5.95 10.64 -9.89 2 7 0 94 576.815 7 ↓

Parameters Provided:

ring.id = 145358
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 = 145358 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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