UCSF

ZINC64539847

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 24 Yes

Popular Name: 6-[[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one 6-[[(1R)-2-methyl-1-(trifluorome…

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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) 2.85 6.05 -15.82 2 5 0 71 336.317 4 ↓
Mid Mid (pH 6-8) 3.31 4.17 -51.03 1 5 -1 74 335.309 4 ↓

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 40 0.43 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.34 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2700 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.53 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1400 0.34 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.53 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 2700 0.32 Functional ≤ 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
Voltage gated Potassium channels

Rings

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

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