UCSF

ZINC00603769

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 29 Yes

Popular Name: SB 431542 SB 431542

Find On: PubMed — Wikipedia — Google

CAS Numbers: 301836-41-9 , [301836-41-9]

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) 2.95 6.3 -17.08 3 7 0 103 384.395 4 ↓
Ref Reference (pH 7) 2.95 6.19 -15.41 3 7 0 103 384.395 4 ↓
Lo Low (pH 4.5-6) 2.95 6.6 -43.13 4 7 1 104 385.403 4 ↓
Lo Low (pH 4.5-6) 2.95 6.59 -42.84 4 7 1 104 385.403 4 ↓

Vendor Notes

Note Type Comments Provided By
Target TGF-beta/Smad Selleck Chemicals
PUBCHEM_PATENT_ID WO2000061576A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACV1B-1-E Activin Receptor Type-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.32 Binding ≤ 10μM
KC1AL-1-E Casein Kinase I Isoform Alpha-like (cluster #1 Of 1), Eukaryotic Eukaryotes 5900 0.25 Binding ≤ 10μM
KC1D-1-E Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.32 Binding ≤ 10μM
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.26 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.34 Binding ≤ 10μM
TGFR1-1-E TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic Eukaryotes 94 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACV1B_HUMAN P36896 Activin Receptor Type-1B, Human 190 0.32 Binding ≤ 1μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 170 0.33 Binding ≤ 1μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 260 0.32 Binding ≤ 1μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 125 0.33 Binding ≤ 1μM
ACV1B_HUMAN P36896 Activin Receptor Type-1B, Human 190 0.32 Binding ≤ 10μM
KC1D_HUMAN P48730 Casein Kinase I Delta, Human 170 0.33 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 260 0.32 Binding ≤ 10μM
KC1AL_HUMAN Q8N752 Casein Kinase I Isoform Alpha-like, Human 5900 0.25 Binding ≤ 10μM
KS6A1_HUMAN Q15418 Ribosomal Protein S6 Kinase Alpha 1, Human 1300 0.28 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 3400 0.26 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 125 0.33 Binding ≤ 10μM
TGFR1_HUMAN P36897 TGF-beta Receptor Type I, Human 94 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
activated TAK1 mediates p38 MAPK activation
Circadian Clock
CREB phosphorylation
CREB phosphorylation through the activation of Ras
Downregulation of TGF-beta receptor signaling
Downstream TCR signaling
ERK/MAPK targets
Gastrin-CREB signalling pathway via PKC and MAPK
Interleukin-1 signaling
JNK (c-Jun kinases) phosphorylation and activation mediated by activated human
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
NOD1/2 Signaling Pathway
p75NTR recruits signalling complexes
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of PLK1 Activity at G2/M Transition
Regulation of signaling by NODAL
RSK activation
Senescence-Associated Secretory Phenotype (SASP)
Signaling by Activin
Signaling by NODAL
SMAD2/3 MH2 Domain Mutants in Cancer
SMAD2/3 Phosphorylation Motif Mutants in Cancer
TAK1 activates NFkB by phosphorylation and activation of IKKs complex
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
WNT mediated activation of DVL

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