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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: [(2R,3R,5R,10S,12R,13R,14S,17R)-17-[(1R)-1,5-dimethyl-4-methylene-hexyl]-2-hydroxy-4,4,10,13-tetrame [(2R,3R,5R,10S,12R,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) 3.61 11.21 -63.1 1 8 -1 130 593.803 9 ↓

Analogs

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Popular Name: (2R,6R)-2-methyl-3-methylene-6-[(3R,4S,5S,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,10,13-trimethy (2R,6R)-2-methyl-3-methylene-6-[…

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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) 3.69 6.98 -49.23 3 6 -1 118 487.657 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2-methyl-3-methylene-6-[(3R,4S,5S,7S,10S,12R,13R,14R,17R)-3,7,12-trihydroxy-4,10,13-trimethy (2S,6R)-2-methyl-3-methylene-6-[…

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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) 3.69 6.79 -48.85 3 6 -1 118 487.657 6 ↓

Analogs

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Popular Name: (2R,6R)-6-[(3R,4S,5S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14, (2R,6R)-6-[(3R,4S,5S,7S,10S,13R,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 1800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1800 0.24 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) 4.60 10.17 -51.32 2 5 -1 98 471.658 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-6-[(3R,4S,5S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,12,14, (2S,6R)-6-[(3R,4S,5S,7S,10S,13R,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 1800 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1800 0.24 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) 4.60 10.02 -50.47 2 5 -1 98 471.658 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-methyl-3-methylene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11- (2R,6R)-2-methyl-3-methylene-6-[…

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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) 3.66 7.55 -53.11 3 6 -1 118 487.657 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2-methyl-3-methylene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11- (2S,6R)-2-methyl-3-methylene-6-[…

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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) 3.66 7.35 -52.65 3 6 -1 118 487.657 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,6R)-2-methyl-3-methylene-6-[(3R,4R,5S,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11- (2R,6R)-2-methyl-3-methylene-6-[…

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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) 3.66 7.52 -61.33 3 6 -1 118 487.657 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,6R)-2-methyl-3-methylene-6-[(3R,4R,5S,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11- (2S,6R)-2-methyl-3-methylene-6-[…

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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) 3.66 7.42 -55.25 3 6 -1 118 487.657 6 ↓

Parameters Provided:

ring.id = 234645
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 = 234645 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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