UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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 7.73 -11.03 2 5 0 71 351.431 5
Lo Low (pH 4.5-6) 3.53 8.19 -35.38 3 5 1 72 352.439 5

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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) 4.15 9.85 -8.89 1 5 0 62 379.485 5
Lo Low (pH 4.5-6) 4.15 10.32 -29.97 2 5 1 64 380.493 5
Lo Low (pH 4.5-6) 4.15 10.3 -36.49 2 5 1 64 380.493 5

Analogs

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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) 3.76 9.78 -14.51 1 5 0 68 335.388 5
Lo Low (pH 4.5-6) 3.76 10.24 -40.6 2 5 1 69 336.396 5

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 199 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 199 0.38 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 199 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) 3.54 10.39 -51.6 1 6 -1 91 350.379 5
Lo Low (pH 4.5-6) 3.54 10.84 -70.23 2 6 0 92 351.387 5

Analogs

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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) 4.03 11.73 -12.23 0 6 0 62 406.511 5
Lo Low (pH 4.5-6) 4.03 12.19 -37.44 1 6 1 64 407.519 5
Lo Low (pH 4.5-6) 4.03 12.18 -42.92 1 6 1 64 407.519 5

Analogs

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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) 4.44 12.58 -12.33 0 7 0 72 436.537 7
Lo Low (pH 4.5-6) 4.44 13.02 -33.63 1 7 1 73 437.545 7
Lo Low (pH 4.5-6) 4.44 13.02 -40.26 1 7 1 73 437.545 7

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 241 0.39 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 4657 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 241 0.39 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 241 0.39 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 4657 0.31 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) 3.31 6.83 -10.71 2 5 0 71 337.404 5
Lo Low (pH 4.5-6) 3.31 7.28 -35.85 3 5 1 72 338.412 5

Parameters Provided:

ring.id = 471512
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 471512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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