UCSF

ZINC64549272

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 23 Yes

Popular Name: [5-amino-3-(3-pyridylamino)-1,2,4-triazol-1-yl]-(2,6-difluorophenyl)methanone [5-amino-3-(3-pyridylamino)-1,2,…

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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) 2.21 9.18 -12.25 3 7 0 99 316.271 3 ↓
Lo Low (pH 4.5-6) 2.21 9.64 -41.21 4 7 1 100 317.279 3 ↓

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 160 0.41 Binding ≤ 10μM
JAK3-1-E Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.32 Binding ≤ 10μM
TYK2-1-E Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 160 0.41 Binding ≤ 1μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 300 0.40 Binding ≤ 1μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 160 0.41 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 5000 0.32 Binding ≤ 10μM
TYK2_HUMAN P29597 Tyrosine-protein Kinase TYK2, Human 300 0.40 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.