UCSF

ZINC66166563

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 27 Yes

Popular Name: BRD-A69421747-001-01-9 BRD-A69421747-001-01-9

Find On: PubMed — Wikipedia — Google

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) 3.94 8.6 -11.15 1 6 0 66 363.417 4 ↓
Lo Low (pH 4.5-6) 3.94 9.05 -37.6 2 6 1 67 364.425 4 ↓

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 598 0.32 Binding ≤ 10μM
CLK2-1-E Dual Specificity Protein Kinase CLK2 (cluster #1 Of 2), Eukaryotic Eukaryotes 882 0.31 Binding ≤ 10μM
CLK3-1-E Dual Specificity Protein Kinase CLK3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5461 0.27 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 257 0.34 Binding ≤ 10μM
DYR1A-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic Eukaryotes 135 0.36 Binding ≤ 10μM
DYR1B-1-E Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 856 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 882 0.31 Binding ≤ 1μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 257 0.34 Binding ≤ 1μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 856 0.31 Binding ≤ 1μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 598 0.32 Binding ≤ 1μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 135 0.36 Binding ≤ 1μM
CLK2_HUMAN P49760 Dual Specificity Protein Kinase CLK2, Human 882 0.31 Binding ≤ 10μM
CLK3_HUMAN P49761 Dual Specificity Protein Kinase CLK3, Human 5461 0.27 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 257 0.34 Binding ≤ 10μM
DYR1B_HUMAN Q9Y463 Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1B, Human 856 0.31 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 598 0.32 Binding ≤ 10μM
DYR1A_HUMAN Q13627 Dual-specificity Tyrosine-phosphorylation Regulated Kinase 1A, Human 135 0.36 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.