UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3966199
3966199

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Popular Name: [(2S,3R,5E)-2-(hydroxymethyl)-6-oxo-5-tetradecylidene-tetrahydropyran-3-yl] [(2S,3R,5E)-2-(hydroxymethyl)-6-…

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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 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_BOVIN P04409 Protein Kinase C Alpha, Bovin 200 0.35 Binding ≤ 1μM
KPCA_BOVIN P04409 Protein Kinase C Alpha, Bovin 200 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) 6.91 12.29 -11.14 1 5 0 73 382.541 15 ↓

Analogs

3966199
3966199

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Popular Name: [(2S,3R,5Z)-2-(hydroxymethyl)-6-oxo-5-tetradecylidene-tetrahydropyran-3-yl] [(2S,3R,5Z)-2-(hydroxymethyl)-6-…

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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 1300 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_BOVIN P04409 Protein Kinase C Alpha, Bovin 1300 0.31 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) 6.91 12.29 -11.31 1 5 0 73 382.541 15 ↓

Analogs

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Popular Name: (3aR,4R,7aR)-4-[(4S,6R)-6-(3-furyl)-3-methylene-2-oxo-tetrahydropyran-4-yl]-4,7a-dimethyl-3a,5,6,7-t (3aR,4R,7aR)-4-[(4S,6R)-6-(3-fur…

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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) 2.87 9 -15.52 0 5 0 66 344.407 2 ↓

Analogs

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Popular Name: (3aR,4S,7aR)-4-[(4S,6R)-6-(3-furyl)-3-methylene-2-oxo-tetrahydropyran-4-yl]-4,7a-dimethyl-3a,5,6,7-t (3aR,4S,7aR)-4-[(4S,6R)-6-(3-fur…

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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) 2.87 9.04 -15.23 0 5 0 66 344.407 2 ↓

Analogs

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Popular Name: (3aR,4R,7aS)-4-[(4S,6R)-6-(3-furyl)-3-methylene-2-oxo-tetrahydropyran-4-yl]-4,7a-dimethyl-3a,5,6,7-t (3aR,4R,7aS)-4-[(4S,6R)-6-(3-fur…

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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) 2.87 9.46 -15.06 0 5 0 66 344.407 2 ↓

Analogs

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Popular Name: (3aR,4S,7aS)-4-[(4S,6R)-6-(3-furyl)-3-methylene-2-oxo-tetrahydropyran-4-yl]-4,7a-dimethyl-3a,5,6,7-t (3aR,4S,7aS)-4-[(4S,6R)-6-(3-fur…

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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) 2.87 9.23 -14.51 0 5 0 66 344.407 2 ↓

Analogs

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Popular Name: 21233-18-1; Amaroswerin; C17519 21233-18-1; Amaroswerin; C17519

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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) 1.09 -5.26 -22.93 7 14 0 222 602.545 8 ↓
Hi High (pH 8-9.5) 1.09 -4.6 -65.03 6 14 -1 225 601.537 8 ↓

Analogs

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Popular Name: [(2R,5Z)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2R,5Z)-2-(hydroxymethyl)-5-(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 28 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 28 0.38 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 28 0.38 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) 6.15 12.24 -15.17 1 5 0 73 396.568 11 ↓

Analogs

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Popular Name: [(2S,5Z)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2S,5Z)-2-(hydroxymethyl)-5-(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 28 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 28 0.38 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 28 0.38 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) 6.15 12.37 -13.66 1 5 0 73 396.568 11 ↓

Analogs

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Popular Name: [(2R,5E)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2R,5E)-2-(hydroxymethyl)-5-(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 48 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 48 0.37 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 48 0.37 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) 6.15 12.27 -14.59 1 5 0 73 396.568 11 ↓

Analogs

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Popular Name: [(2S,5E)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2S,5E)-2-(hydroxymethyl)-5-(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 48 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 48 0.37 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 48 0.37 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) 6.15 12.48 -14.25 1 5 0 73 396.568 11 ↓

Analogs

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Popular Name: [(2S,5E)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2S,5E)-2-(hydroxymethyl)-5-(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 147 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 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) 6.59 13.25 -15.26 1 5 0 73 410.595 14 ↓

Analogs

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Popular Name: [(2R,5E)-2-(hydroxymethyl)-5-(3-isobutyl-5-methyl-hexylidene)-6-oxo-tetrahydropyran-2-yl]methyl [(2R,5E)-2-(hydroxymethyl)-5-(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 147 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 147 0.33 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) 6.59 13.33 -14.27 1 5 0 73 410.595 14 ↓

Analogs

38196156
38196156

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Popular Name: (1R,2S,4Z,8E,10S,12R,13S)-2,10-dihydroxy-4,8,12-trimethyl-16-methylene-14-oxabicyclo[11.3.1]heptadec (1R,2S,4Z,8E,10S,12R,13S)-2,10-d…

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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) 4.02 5.86 -7.56 2 4 0 67 334.456 0 ↓

Analogs

38196156
38196156

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Popular Name: (1R,2S,4E,8Z,10S,12R,13S)-2,10-dihydroxy-4,8,12-trimethyl-16-methylene-14-oxabicyclo[11.3.1]heptadec (1R,2S,4E,8Z,10S,12R,13S)-2,10-d…

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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) 4.02 5.92 -13.42 2 4 0 67 334.456 0 ↓

Parameters Provided:

ring.id = 93614
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 = 93614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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