UCSF

ZINC14806405

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 15th, 2008 30 Yes

Popular Name: D4476 D4476

Find On: PubMed — Wikipedia — Google

CAS Number: 301836-43-1

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) 2.57 6.69 -16.04 3 7 0 103 398.422 4 ↓
Mid Mid (pH 6-8) 2.57 7.18 -42.22 4 7 1 104 399.43 4 ↓
Lo Low (pH 4.5-6) 2.57 6.91 -39.83 4 7 1 104 399.43 4 ↓
Lo Low (pH 4.5-6) 2.57 7.28 -103.07 5 7 2 106 400.438 4 ↓
Lo Low (pH 4.5-6) 2.57 7.09 -41.63 4 7 1 104 399.43 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
PUBCHEM_PATENT_ID WO2000061576A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.30 Binding ≤ 10μM
KPCD1-1-E Protein Kinase C Mu (cluster #1 Of 3), Eukaryotic Eukaryotes 9100 0.24 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.29 Binding ≤ 10μM
CSK2A-1-O Casein Kinase II Subunit Alpha (cluster #1 Of 1), Other Other 200 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1D_RAT Q06486 Casein Kinase I Delta, Rat 300 0.30 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 300 0.30 Binding ≤ 1μM
CSK2A_SCHPO P40231 Casein Kinase II Subunit Alpha, Schpo 200 0.31 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 500 0.29 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 300 0.30 Binding ≤ 10μM
KC1D_RAT Q06486 Casein Kinase I Delta, Rat 300 0.30 Binding ≤ 10μM
CSK2A_SCHPO P40231 Casein Kinase II Subunit Alpha, Schpo 200 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 5800 0.24 Binding ≤ 10μM
KPCD1_HUMAN Q15139 Protein Kinase C Mu, Human 9100 0.24 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 500 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Activation of PPARGC1A (PGC-1alpha) by phosphorylation
Activation of the AP-1 family of transcription factors
ADP signalling through P2Y purinoceptor 1
CDO in myogenesis
Circadian Clock
Condensation of Prometaphase Chromosomes
Downregulation of TGF-beta receptor signaling
DSCAM interactions
ERK/MAPK targets
KSRP destabilizes mRNA
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
NOD1/2 Signaling Pathway
Oxidative Stress Induced Senescence
p38MAPK events
Platelet sensitization by LDL
Recruitment of mitotic centrosome proteins and complexes
Regulation of PLK1 Activity at G2/M Transition
SMAD2/3 MH2 Domain Mutants in Cancer
SMAD2/3 Phosphorylation Motif Mutants in Cancer
Sphingolipid de novo biosynthesis
TGF-beta receptor signaling activates SMADs
TGF-beta receptor signaling in EMT (epithelial to mesenchymal transition)
TGFBR1 KD Mutants in Cancer
TGFBR1 LBD Mutants in Cancer
TGFBR2 Kinase Domain Mutants in Cancer
VEGFA-VEGFR2 Pathway

Rings

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