UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-Amino-1-tert-butyl-3-(1'-naphthyl)pyrazolo[3,4-d]pyrimidine 4-Amino-1-tert-butyl-3-(1'-napht…

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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 600 0.36 Binding ≤ 10μM
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 1970 0.33 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 600 0.36 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.40 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.35 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 660 0.36 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 620 0.36 Binding ≤ 10μM
Q9BJF5-1-E Calmodulin-domain Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.34 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.40 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 340 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) 3.71 -0.34 -10.16 2 5 0 69 317.396 2 ↓
Lo Low (pH 4.5-6) -0.03 -0.06 -31.68 3 5 1 71 318.404 2 ↓

Analogs

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Popular Name: 1-NM-PP1 1-NM-PP1

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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 3400 0.31 Binding ≤ 10μM
CSK-1-E Tyrosine-protein Kinase CSK (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.35 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.35 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.37 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 460 0.35 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 250 0.37 Binding ≤ 10μM
Q9BJF5-1-E Calmodulin-domain Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.42 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 620 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) 4.24 10.9 -10.12 2 5 0 70 331.423 3 ↓

Parameters Provided:

annotation.name = Q9BJF5_TOXGO
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Q9BJF5\\_TOXGO' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=Q9BJF5_TOXGO&filter.purchasability=purchasable

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