UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,N-dimethyl-5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]furan-2-carboxamide N,N-dimethyl-5-[4-[(5-methyl-2-f…

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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) 2.99 9.57 -12.64 1 7 0 84 376.416 5 ↓
Lo Low (pH 4.5-6) 2.99 10.03 -41.64 2 7 1 86 377.424 5 ↓

Analogs

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Popular Name: 5-[4-[methyl-[(5-methyl-2-furyl)methyl]amino]quinazolin-6-yl]furan-2-carboxylic 5-[4-[methyl-[(5-methyl-2-furyl)…

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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) 3.37 12.07 -52.53 0 7 -1 95 362.365 5 ↓
Lo Low (pH 4.5-6) 3.37 12.52 -62.33 1 7 0 97 363.373 5 ↓
Lo Low (pH 4.5-6) 3.37 12.52 -72.15 1 7 0 97 363.373 5 ↓

Analogs

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Popular Name: 1-[5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]-2-furyl]ethanone 1-[5-[4-[(5-methyl-2-furyl)methy…

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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) 3.45 9.85 -10.7 1 6 0 81 347.374 5 ↓
Lo Low (pH 4.5-6) 3.45 10.31 -39.77 2 6 1 82 348.382 5 ↓

Analogs

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Popular Name: (1R)-1-[5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]-2-furyl]ethanol (1R)-1-[5-[4-[(5-methyl-2-furyl)…

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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) 3.11 7.57 -9.72 2 6 0 84 349.39 5 ↓
Lo Low (pH 4.5-6) 3.11 8.03 -35.29 3 6 1 86 350.398 5 ↓

Analogs

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Popular Name: 5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]furan-2-carboxylic 5-[4-[(5-methyl-2-furyl)methylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1561 0.31 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1361 0.32 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 104 0.38 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 4927 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 104 0.38 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 1361 0.32 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 104 0.38 Binding ≤ 10μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 4927 0.29 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 1561 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) 3.12 10.23 -53.08 1 7 -1 104 348.338 5 ↓
Lo Low (pH 4.5-6) 3.12 10.68 -71.56 2 7 0 105 349.346 5 ↓

Analogs

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Popular Name: N-ethyl-5-[4-[(5-methyl-2-furyl)methylamino]quinazolin-6-yl]furan-2-carboxamide N-ethyl-5-[4-[(5-methyl-2-furyl)…

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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) 3.12 8.37 -11.95 2 7 0 93 376.416 6 ↓
Lo Low (pH 4.5-6) 3.12 8.82 -40.76 3 7 1 94 377.424 6 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 4.00 12.75 -13.1 0 7 0 82 391.427 7 ↓
Lo Low (pH 4.5-6) 4.00 13.21 -40.77 1 7 1 83 392.435 7 ↓
Lo Low (pH 4.5-6) 4.00 13.21 -33.85 1 7 1 83 392.435 7 ↓

Parameters Provided:

ring.id = 472212
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 = 472212 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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