UCSF

ZINC49067657

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 26 Yes

Popular Name: 2-(6-Fluoro-1H-benzo[d]imidazol-1-yl)-9-(tetrahydro-2H-pyran-4-yl)-7H-purin-8(9H)-one 2-(6-Fluoro-1H-benzo[d]imidazol-…

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CAS Number: N/A

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) 1.63 9.85 -12.34 1 8 0 91 354.345 2 ↓
Lo Low (pH 4.5-6) 1.63 10.33 -42.51 2 8 1 92 355.353 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.29 Binding ≤ 10μM
JAK3-2-E Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 38 0.40 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 3400 0.29 Binding ≤ 10μM
JAK3_HUMAN P52333 Tyrosine-protein Kinase JAK3, Human 38 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Factors involved in megakaryocyte development and platelet production
Growth hormone receptor signaling
Interferon gamma signaling
Interleukin receptor SHC signaling
Interleukin-2 signaling
Interleukin-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Interleukin-7 signaling
Prolactin receptor signaling
Regulation of IFNG signaling
RMTs methylate histone arginines
Signaling by Leptin
Signaling by SCF-KIT

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

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