UCSF

ZINC71318764

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 4th, 2011 21 Yes

Popular Name: 2-[[2-(benzothiophen-3-yl)acetyl]amino]thiophene-3-carboxamide 2-[[2-(benzothiophen-3-yl)acetyl…

Find On: PubMed — Wikipedia — Google

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) 2.35 4.55 -12.62 3 4 0 72 316.407 4 ↓

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 7500 0.34 Binding ≤ 10μM
MK08-4-E Mitogen-activated Protein Kinase 8 (cluster #4 Of 5), Eukaryotic Eukaryotes 4620 0.36 Binding ≤ 10μM
MK09-2-E C-Jun N-terminal Kinase 2 (cluster #2 Of 3), Eukaryotic Eukaryotes 640 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 640 0.41 Binding ≤ 1μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 1100 0.40 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 640 0.41 Binding ≤ 10μM
JUN_HUMAN P05412 Proto-oncogene C-JUN, Human 7500 0.34 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
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.