UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[5-(2-thienyl)-2-thienyl]thiophene-2-carbonitrile 5-[5-(2-thienyl)-2-thienyl]thiop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 2000 0.47 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.47 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) 5.00 0.68 -5.45 0 1 0 23 273.407 2 ↓

Analogs

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Popular Name: 2,2':5',2''-Terthiophene 2,2':5',2''-Terthiophene

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And 31 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 10000 0.47 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.47 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) 5.00 -0.47 -4.37 0 0 0 0 248.397 2 ↓

Analogs

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Popular Name: alpha-Terthienylmethanol alpha-Terthienylmethanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 4000 0.44 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.44 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) 4.58 -3.28 -6.56 1 1 0 20 278.423 3 ↓

Analogs

9880
9880

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Popular Name: 2,2':5',2''-Terthiophene-5,5''-dicarboxaldehyde 2,2':5',2''-Terthiophene-5,5''-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 300 0.48 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) 5.06 -0.31 -13.68 0 2 0 34 304.417 4 ↓

Analogs

2387301
2387301

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Popular Name: 5-[5-(2-thienyl)-2-thienyl]thiophene-2-carbaldehyde 5-[5-(2-thienyl)-2-thienyl]thiop…

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And 9 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-4-E Protein Kinase C Alpha (cluster #4 Of 6), Eukaryotic Eukaryotes 700 0.51 Binding ≤ 10μM
KPCB-2-E Protein Kinase C Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.51 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) 5.03 -0.4 -6.59 0 1 0 17 276.407 3 ↓

Parameters Provided:

target.name = KPCB-2-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 'KPCB-2-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=KPCB-2-E&target.type=B10&filter.purchasability=purchasable

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