UCSF

ZINC66148234

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 6-(1,3-benzodioxol-5-yl)-N-(2-furylmethyl)quinazolin-4-amine 6-(1,3-benzodioxol-5-yl)-N-(2-fu…

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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) 3.84 8.76 -11.21 1 6 0 69 345.358 4 ↓
Lo Low (pH 4.5-6) 3.84 9.21 -37.55 2 6 1 71 346.366 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLK1-1-E Dual Specificty Protein Kinase CLK1 (cluster #1 Of 2), Eukaryotic Eukaryotes 192 0.36 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 301 0.35 Binding ≤ 10μM
CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2556 0.30 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 79 0.38 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 84 0.38 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 534 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 301 0.35 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 79 0.38 Binding ≤ 1μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 534 0.34 Binding ≤ 1μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 192 0.36 Binding ≤ 1μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 84 0.38 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 301 0.35 Binding ≤ 10μM
CLK3_HUMAN P49761 Dual Specificity Protein Kinase CLK3, Human 2556 0.30 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 79 0.38 Binding ≤ 10μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 534 0.34 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 192 0.36 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 84 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G0 and Early G1

Rings

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

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