UCSF

ZINC66251072

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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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) 2.46 9.09 -8.5 1 4 0 45 244.342 2 ↓
Lo Low (pH 4.5-6) 2.46 9.55 -28.47 2 4 1 46 245.35 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 720 0.48 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 370 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 720 0.48 Binding ≤ 1μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 370 0.50 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 720 0.48 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 370 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interferon alpha/beta signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-6 signaling
Interleukin-7 signaling
ISG15 antiviral mechanism
Regulation of IFNA signaling
Regulation of IFNG signaling

Rings

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

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