UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-diene-3,5-dione (1E,6E)-1,7-bis(3,4-dihydroxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCT-3-E Protein Kinase C Theta (cluster #3 Of 3), Eukaryotic Eukaryotes 6570 0.29 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 700 0.34 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 6000 0.29 Binding ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3400 0.31 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) 1.69 3.01 -24.47 4 6 0 115 340.331 6 ↓
Hi High (pH 8-9.5) 2.43 3.2 -58.35 4 6 -1 121 339.323 5 ↓

Analogs

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Popular Name: (4Z)-4-[(E)-3-phenylprop-2-enylidene]-3-(2-thienyl)-2-isoxazolin-5-one (4Z)-4-[(E)-3-phenylprop-2-enyli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
KPCT-3-E Protein Kinase C Theta (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.42 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3000 0.39 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) 3.61 10.3 -14.97 0 3 0 43 281.336 3 ↓

Analogs

9075276
9075276
39127527
39127527
32188
32188
32282
32282
32283
32283

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Popular Name: 4-(2-furylmethylene)-3-phenyl-isoxazol-5-one 4-(2-furylmethylene)-3-phenyl-is…

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 900 0.47 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 900 0.47 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 900 0.47 Binding ≤ 10μM
KPCT-3-E Protein Kinase C Theta (cluster #3 Of 3), Eukaryotic Eukaryotes 900 0.47 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2900 0.43 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) 2.32 8.65 -16.89 0 4 0 56 239.23 2 ↓

Parameters Provided:

target.name = KPCT-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'KPCT-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=KPCT-3-E&target.type=B10&filter.purchasability=purchasable

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