UCSF

ZINC18099313

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2008 8 No

Popular Name: 4-Methylpyrimidine-2-thiol hydrochloride 4-Methylpyrimidine-2-thiol hydro…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 35071-17-1 , 6959-66-6

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) 0.22 3.21 -22.27 1 2 0 29 126.184 0 ↓
Hi High (pH 8-9.5) 0.95 2.77 -48.01 0 2 -1 26 125.176 0 ↓
Mid Mid (pH 6-8) 0.22 3.26 -24.35 1 2 0 29 126.184 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 263 - 265 Enamine Building Blocks
MP 263...265 Enamine Building Blocks
MP 264 - 265 Enamine Building Blocks
Mp [°C] 265 Acros Organics
MP 265 - 265 Enamine Building Blocks
MP 265 - 267 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 97% Fluorochem
Melting_Point ca 265? dec. Alfa-Aesar
Melting_Point ca 265° dec. Alfa-Aesar
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK08-3-E Mitogen-activated Protein Kinase 8 (cluster #3 Of 5), Eukaryotic Eukaryotes 2060 1.00 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 2060 1.00 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.