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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Oxo-olean-12-en-28-oic acid ethyl ester 3-Oxo-olean-12-en-28-oic acid et…

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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) 7.53 15.65 -7.16 0 3 0 43 482.749 3 ↓

Analogs

42920524
42920524
42920526
42920526
42920527
42920527
42920529
42920529
42966815
42966815

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Popular Name: (4R,4aS,6aS,6aR,6bR,8aS,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-o (4R,4aS,6aS,6aR,6bR,8aS,12aR,14b…

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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) 7.56 17.62 -53.49 0 5 -1 84 551.788 4 ↓

Analogs

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Popular Name: 2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13, 2-[[(4aS,6aR,6aS,6bR,8aR,12aR,14…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3120 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PTN1_HUMAN P18031 Protein-tyrosine Phosphatase 1B, Human 3120 0.18 Binding ≤ 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) 8.24 19.5 -64.48 0 5 -1 84 587.821 5 ↓

Analogs

34953949
34953949
34953950
34953950

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Popular Name: (4aR,6aR,6bS,8aR,11R,12S,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6 (4aR,6aR,6bS,8aR,11R,12S,12aR,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) 6.99 11.64 -5.45 1 2 0 37 440.712 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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) 7.53 15.63 -8.27 0 3 0 43 482.749 3 ↓

Analogs

33820917
33820917
34953949
34953949
34953950
34953950

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R,14bR)-13-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7 (2S,4aS,6aR,6aS,6bR,8aR,12aS,13R…

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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) 5.62 11.6 -56.75 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.63 -10.64 2 4 0 75 470.694 1 ↓

Parameters Provided:

ring.id = 285357
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 = 285357 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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