UCSF

ZINC43207851

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2010 23 Yes

Popular Name: Ruxolitinib Ruxolitinib

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1092939-17-7 , 941678-49-5 , [941678-49-5]

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) 1.83 9.25 -17.45 1 6 0 83 306.373 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.16e-01 g/l DrugBank-approved
Purity 95% Fluorochem
Target JAK Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.39 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 3 0.52 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 3 0.52 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 430 0.39 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 19 0.47 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 3 0.52 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 3 0.52 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 430 0.39 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 19 0.47 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Factors involved in megakaryocyte development and platelet production
Growth hormone receptor signaling
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
ISG15 antiviral mechanism
Prolactin receptor signaling
Regulation of IFNA signaling
Regulation of IFNG signaling
RMTs methylate histone arginines
Signaling by Leptin
Signaling by SCF-KIT

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

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