UCSF

ZINC49033748

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 31 Yes

Popular Name: N-cyclohexyl-4-[3-phenyl-5-(1-piperidylmethyl)isoxazol-4-yl]pyrimidin-2-amine N-cyclohexyl-4-[3-phenyl-5-(1-pi…

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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) 5.23 14.44 -34.32 2 6 1 68 418.565 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 26 0.34 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 26 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of the AP-1 family of transcription factors
FCERI mediated MAPK activation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Oxidative Stress Induced Senescence

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

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