UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R,4E)-2-(hydroxymethyl)-4-(3-isobutyl-5-methyl-hexylidene)-5-thioxo-tetrahydrofuran-2-yl]methyl [(2R,4E)-2-(hydroxymethyl)-4-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-2-E Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic Eukaryotes 24 0.40 Binding ≤ 10μM
KPCD-2-E Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 23.7 0.40 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 173.4 0.35 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 23.7 0.40 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 173.4 0.35 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) 6.42 11.8 -17.5 1 4 0 56 398.609 11 ↓

Analogs

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Popular Name: [(2S,4E)-2-(hydroxymethyl)-4-(3-isobutyl-5-methyl-hexylidene)-5-thioxo-tetrahydrofuran-2-yl]methyl [(2S,4E)-2-(hydroxymethyl)-4-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-2-E Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic Eukaryotes 24 0.40 Binding ≤ 10μM
KPCD-2-E Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 23.7 0.40 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 173.4 0.35 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 23.7 0.40 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 173.4 0.35 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) 6.42 12.05 -14.84 1 4 0 56 398.609 11 ↓

Parameters Provided:

ring.id = 151023
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 = 151023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=151023&filter.purchasability=annotated

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