UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,4-DIAMINO-6-HYDROXY-5-NITROSOPYRIMIDINE 2,4-DIAMINO-6-HYDROXY-5-NITROSOP…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK1-4-E Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 6 1.05 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 9 1.02 Binding ≤ 10μM
CDK4-3-E Cyclin-dependent Kinase 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 230 0.84 Binding ≤ 10μM
Q81VW8-1-B Dihydropteroate Synthase (cluster #1 Of 1), Bacterial Bacteria 8000 0.65 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) -0.63 -2.09 -54.69 4 7 -1 130 154.109 1 ↓

Analogs

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Popular Name: NU6027 NU6027

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA2-3-E Cyclin A2 (cluster #3 Of 3), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.44 Binding ≤ 10μM
CDK1-4-E Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 2900 0.43 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 2200 0.44 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 2900 0.43 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) 1.94 3.62 -8.37 4 7 0 116 251.29 4 ↓

Analogs

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Popular Name: Olomoucine Olomoucine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNA1-1-E Cyclin A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNA2-1-E Cyclin A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNB-1-E G2/mitotic-specific Cyclin B (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNB1-1-E G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNB2-1-E G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNB3-1-E G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK1-4-E Cyclin-dependent Kinase 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK2-4-E Cyclin-dependent Kinase 2 (cluster #4 Of 5), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
CDK5-1-E Cyclin-dependent Kinase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.35 Binding ≤ 10μM
MK01-1-E Mitogen-activated Protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 7000 0.33 Binding ≤ 10μM
Z104296-2-O Cyclin-dependent Kinase 1/cyclin B1 (cluster #2 Of 2), Other Other 7000 0.33 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 8000 0.32 Functional ≤ 10μM
Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 50 0.46 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 57 0.46 Functional ≤ 10μM
Z80783-1-O COLO1 (cluster #1 Of 1), Other Other 87 0.45 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) 2.04 6.57 -12.73 3 7 0 88 298.35 6 ↓
Lo Low (pH 4.5-6) 2.04 6.85 -30.42 4 7 1 89 299.358 6 ↓

Parameters Provided:

target.name = CDK1-4-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 'CDK1-4-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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