UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34333011
34333011

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Popular Name: 1H-Pyrazolo[3,4-d]pyrimidine-3,4-diamine, N3,N4-diphenyl- 1H-Pyrazolo[3,4-d]pyrimidine-3,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1960 0.35 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 6900 0.31 Binding ≤ 10μM
Z80037-1-O Balb/MK (cluster #1 Of 1), Other Other 8400 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) 4.25 10.32 -8.33 3 6 0 79 302.341 4 ↓
Ref Reference (pH 7) 4.25 10.2 -11.69 3 6 0 79 302.341 4 ↓

Analogs

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Popular Name: Sotrastaurin Sotrastaurin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.24 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2300 0.24 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 2300 0.24 Binding ≤ 10μM
FAK1-1-E Focal Adhesion Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8300 0.22 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.22 Binding ≤ 10μM
GSK3B-1-E Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic Eukaryotes 870 0.26 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.22 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.25 Binding ≤ 10μM
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 5400 0.22 Binding ≤ 10μM
PDK1-1-E Pyruvate Dehydrogenase Kinase Isoform 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
UFO-1-E Tyrosine-protein Kinase Receptor UFO (cluster #1 Of 1), Eukaryotic Eukaryotes 9100 0.21 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4600 0.23 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) 3.64 -4.56 -45.41 3 8 1 99 439.499 3 ↓

Analogs

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Popular Name: SB-242235 SB-242235

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSPB1-1-E Heat Shock Protein Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 83 0.38 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 170 0.36 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) 1.66 6.78 -63.27 2 6 1 69 354.409 4 ↓
Mid Mid (pH 6-8) 1.66 7.23 -119.41 3 6 2 71 355.417 4 ↓

Analogs

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Popular Name: SB 239063 SB 239063

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 83 0.37 Binding ≤ 10μM
KPCA-5-E Protein Kinase C Alpha (cluster #5 Of 6), Eukaryotic Eukaryotes 83 0.37 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.43 Binding ≤ 10μM
MK11-1-E MAP Kinase P38 Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.38 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 44 0.38 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 120 0.36 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) 2.12 4.68 -14.29 1 6 0 73 368.412 4 ↓
Mid Mid (pH 6-8) 2.12 4.97 -37.13 2 6 1 74 369.42 4 ↓

Parameters Provided:

target.name = KPCA-5-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 'KPCA-5-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=KPCA-5-E&target.type=B10&filter.purchasability=purchasable

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