UCSF

ZINC34334519

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 23rd, 2009 25 Yes

Popular Name: [(3S,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidyl]-[(3R)-tetrahydrofura [(3S,4R)-4-methyl-3-[methyl(7H-p…

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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) 1.48 8.14 -18.36 1 7 0 74 343.431 3 ↓
Lo Low (pH 4.5-6) 1.48 8.61 -36.36 2 7 1 76 344.439 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 40 0.41 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 40 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-7 signaling

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