UCSF

ZINC13974880

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 23 Yes

Popular Name: 3-((3S,4S)-4-METHYL-3-(METHYL(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO)PIPERIDIN-1-YL)-3-OXOPROPANENITRILE 3-((3S,4S)-4-METHYL-3-(METHYL(7H…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1092578-47-6 , 212143-23-2

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) 0.45 7.47 -23.56 1 7 0 89 312.377 3 ↓

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 5 0.51 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 43 0.45 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 270 0.40 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 180 0.41 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 620 0.38 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 270 0.40 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 180 0.41 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 620 0.38 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
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% )