UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-Chloro-3-methyl-2H-pyrazolo[4,3-c]quinolin-4(5H)-one 8-Chloro-3-methyl-2H-pyrazolo[4,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.65 Binding ≤ 10μM
Z80877-1-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other Other 2980 0.48 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) 1.93 3.38 -12.49 2 4 0 62 233.658 0 ↓
Mid Mid (pH 6-8) 2.84 2.33 -41.46 1 4 -1 65 232.65 0 ↓

Analogs

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Popular Name: SB218078 SB218078

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNE1-1-E G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
CCNE2-1-E G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
CDK1-1-E Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 250 0.31 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 540 0.29 Binding ≤ 10μM
CDK2-1-E Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.37 Binding ≤ 10μM
Z104295-1-O Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other Other 540 0.29 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 700 0.29 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 1640 0.27 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) 4.08 7.7 -14.98 1 6 0 69 393.402 0 ↓

Analogs

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Popular Name: 3-(1H-benzoimidazol-2-yl)-2-hydroxy-1H-quinolin-4-one 3-(1H-benzoimidazol-2-yl)-2-hydr…

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2950 0.37 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.47 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 162 0.45 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 240 0.44 Binding ≤ 10μM
Z80957-2-O HMEC (Microvascular Endothelial Cells) (cluster #2 Of 2), Other Other 428 0.42 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) 2.31 4.93 -50.58 2 5 -1 85 276.275 1 ↓

Analogs

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Popular Name: 5-methyl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one 5-methyl-2H-[1,2,4]triazolo[4,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.57 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) 2.12 5.5 -11.91 1 4 0 50 199.213 0 ↓

Analogs

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Popular Name: PD 407824 PD 407824

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 3750 0.30 Binding ≤ 10μM
CHK1-2-E Serine/threonine-protein Kinase Chk1 (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCD3-1-E Protein Kinase C Nu (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCI-1-E Protein Kinase C Iota (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCT-1-E Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
KPCZ-1-E Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic Eukaryotes 3400 0.31 Binding ≤ 10μM
WEE1-1-E Serine/threonine-protein Kinase WEE1 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.39 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) 3.53 4.21 -12.43 3 5 0 86 328.327 1 ↓

Parameters Provided:

target.name = CHK1-2-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 'CHK1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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