UCSF

ZINC66066346

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 33 Yes

Popular Name: 1-[4-[4-[(1-isopropylimidazol-4-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]-2-phenyl- 1-[4-[4-[(1-isopropylimidazol-4-…

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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) 3.07 16.59 -45.44 2 9 1 88 445.551 6 ↓
Hi High (pH 8-9.5) 3.07 16.63 -37.73 2 9 1 85 445.551 6 ↓
Mid Mid (pH 6-8) 3.07 17.13 -92.55 3 9 2 86 446.559 6 ↓

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 110 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 110 0.30 Binding ≤ 1μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 110 0.30 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-3, 5 and GM-CSF signaling
Interleukin-6 signaling
Prolactin receptor signaling
Regulation of IFNG signaling
RMTs methylate histone arginines
Signaling by Leptin
Signaling by SCF-KIT

Rings

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

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