UCSF

ZINC49068172

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 25 Yes

Popular Name: 4-[[4-[3-[(3R)-tetrahydropyran-3-yl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexanol 4-[[4-[3-[(3R)-tetrahydropyran-3…

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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) 1.48 5.14 -12.28 3 7 0 96 343.431 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.44 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 9 0.45 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 17 0.44 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 16 0.44 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 9 0.45 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 17 0.44 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 16 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BIM and translocation to mitochondria
Activation of BMF and translocation to mitochondria
Activation of the AP-1 family of transcription factors
DSCAM interactions
FCERI mediated MAPK activation
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
NRAGE signals death through JNK
NRIF signals cell death from the nucleus
Oxidative Stress Induced Senescence

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

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