UCSF

ZINC66251571

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2011 15 Yes

Popular Name: 7H-Pyrrolo[2,3-d]pyrimidine, 4-piperidino- 7H-Pyrrolo[2,3-d]pyrimidine, 4-p…

Find On: PubMed — Wikipedia — Google

CAS Number: 94581-94-9

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) 1.69 6.93 -8.12 1 4 0 45 202.261 1 ↓
Lo Low (pH 4.5-6) 1.69 7.4 -30.55 2 4 1 46 203.269 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO1999065909A1 IBM Patent Data

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 210 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 210 0.62 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 210 0.62 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% )

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