UCSF

ZINC66139289

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 26 Yes

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

Activity (Go SEA)

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

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.