UCSF

ZINC29047037

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 27 Yes

Popular Name: N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(3-pyridyl)thiazole-4-carboxamide N-[4-(4-methylpiperazin-1-yl)phe…

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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) 2.84 6.84 -43.59 2 6 1 63 380.497 4 ↓
Mid Mid (pH 6-8) 2.84 4.37 -10.77 1 6 0 61 379.489 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IRAK4-1-E Interleukin-1 Receptor-associated Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IRAK4_HUMAN Q9NWZ3 Interleukin-1 Receptor-associated Kinase 4, Human 700 0.32 Binding ≤ 1μM
IRAK4_HUMAN Q9NWZ3 Interleukin-1 Receptor-associated Kinase 4, Human 700 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interleukin-1 signaling
MyD88 cascade initiated on plasma membrane
MyD88 dependent cascade initiated on endosome
MyD88:Mal cascade initiated on plasma membrane
TRAF6 mediated induction of NFkB and MAP kinases upon TLR7/8 or 9 activation
TRAF6 mediated IRF7 activation in TLR7/8 or 9 signaling

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

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