UCSF

ZINC13538893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 22 No

Popular Name: JAK3InhibitorVI JAK3InhibitorVI

Find On: PubMed — Wikipedia — Google

CAS Number: 856436-16-3

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) 2.99 6.52 -12.45 2 4 0 62 287.322 2 ↓
Lo Low (pH 4.5-6) 2.99 6.81 -47.83 3 4 1 63 288.33 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.40 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 38 0.47 Binding ≤ 10μM
Z80109-1-O CTLL (Cytotoxic T-cells) (cluster #1 Of 2), Other Other 760 0.39 Functional ≤ 10μM
Z81338-1-O T-cells (cluster #1 Of 3), Other Other 250 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 600 0.40 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 27 0.48 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 600 0.40 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 27 0.48 Binding ≤ 10μM
Z80109 Z80109 CTLL (Cytotoxic T-cells) 760 0.39 Functional ≤ 10μM
Z81338 Z81338 T-cells 250 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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