UCSF

ZINC66251076

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2011 18 Yes

Popular Name: N-methyl-N-[(1R,2S)-2-methylcyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine N-methyl-N-[(1R,2S)-2-methylcycl…

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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) 2.92 8.92 -8.43 1 4 0 45 244.342 2 ↓
Lo Low (pH 4.5-6) 2.92 9.38 -28.24 2 4 1 46 245.35 2 ↓

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 65 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 65 0.56 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 65 0.56 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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