UCSF

ZINC14959980

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 26 Yes

Popular Name: 4-amino-5-cyano-6-ethoxy-N-[(4-methylsulfonylphenyl)methyl]pyridine-2-carboxamide 4-amino-5-cyano-6-ethoxy-N-[(4-m…

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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) 0.51 0.29 -17.21 3 8 0 135 374.422 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JUN-1-E Proto-oncogene C-JUN (cluster #1 Of 2), Eukaryotic Eukaryotes 318 0.35 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 19 0.42 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.37 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
MK08-1-E C-Jun N-terminal Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 Functional ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 Functional ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 19 0.42 Binding ≤ 1μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 120 0.37 Binding ≤ 1μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 60 0.39 Binding ≤ 1μM
JUN_HUMAN P05412 Proto-oncogene C-JUN, Human 318 0.35 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 19 0.42 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 120 0.37 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 60 0.39 Binding ≤ 10μM
JUN_HUMAN P05412 Proto-oncogene C-JUN, Human 318 0.35 Binding ≤ 10μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 530 0.34 Functional ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 530 0.34 Functional ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 530 0.34 Functional ≤ 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
Pre-NOTCH Transcription and Translation
Senescence-Associated Secretory Phenotype (SASP)

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

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