UCSF

ZINC66251118

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2011 19 Yes

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

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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) 3.43 9.51 -8.28 1 4 0 45 258.369 3 ↓
Lo Low (pH 4.5-6) 3.43 9.97 -28.21 2 4 1 46 259.377 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 61 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 61 0.53 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 61 0.53 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.