Metabolic pathways are enzyme-mediated biochemical reactions that lead to biosynthesis (anabolism) or breakdown (catabolism) of natural product small molecules within a cell or tissue. In each pathway, enzymes catalyze the conversion of substrates into structurally similar products. Metabolic processes typically transform small molecules, but also include macromolecular processes such as DNA repair and replication, and protein synthesis and degradation. Metabolism maintains the living state of the cells and the organism.

Proteases are used throughout an organism for various metabolic processes. Proteases control a great variety of physiological processes that are critical for life, including the immune response, cell cycle, cell death, wound healing, food digestion, and protein and organelle recycling. On the basis of the type of the key amino acid in the active site of the protease and the mechanism of peptide bond cleavage, proteases can be classified into six groups: cysteine, serine, threonine, glutamic acid, aspartate proteases, as well as matrix metalloproteases. Proteases can not only activate proteins such as cytokines, or inactivate them such as numerous repair proteins during apoptosis, but also expose cryptic sites, such as occurs with β-secretase during amyloid precursor protein processing, shed various transmembrane proteins such as occurs with metalloproteases and cysteine proteases, or convert receptor agonists into antagonists and vice versa such as chemokine conversions carried out by metalloproteases, dipeptidyl peptidase IV and some cathepsins. In addition to the catalytic domains, a great number of proteases contain numerous additional domains or modules that substantially increase the complexity of their functions.

Imbalances in metabolic activities have been found to be critical in a number of pathologies, such as cardiovascular diseases, inflammation, cancer, and neurodegenerative diseases.

References:
[1] Turk B, et al. EMBO J. 2012 Apr 4;31(7):1630-43.
[2] Eatemadi A, et al. Biomed Pharmacother. 2017 Feb;86:221-231.


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15-PGDH 5 alpha Reductase 5-Lipoxygenase Acetyl-CoA Carboxylase Acyltransferase Adenosine Deaminase Adenosine Kinase Aldehyde Dehydrogenase (ALDH) Aldose Reductase Aminopeptidase Angiotensin-converting Enzyme (ACE) ATGL ATP Citrate Lyase Carbonic Anhydrase Carboxypeptidase Cathepsin CETP COMT Cytochrome P450 Dipeptidyl Peptidase Dopamine β-hydroxylase E1/E2/E3 Enzyme Elastase Enolase FAAH FABP Factor Xa Farnesyl Transferase Fatty Acid Synthase (FAS) FXR Glucokinase GSNOR Gutathione S-transferase HCV Protease Hexokinase HIF/HIF Prolyl-Hydroxylase HIV Integrase HIV Protease HMG-CoA Reductase (HMGCR) HSP Indoleamine 2,3-Dioxygenase (IDO) Isocitrate Dehydrogenase (IDH) Lactate Dehydrogenase LXR MAGL Mineralocorticoid Receptor Mitochondrial Metabolism MMP Nampt NEDD8-activating Enzyme Neprilysin PAI-1 PDHK PGC-1α Phosphatase Phosphodiesterase (PDE) Phospholipase Procollagen C Proteinase Proteasome Pyruvate Kinase RAR/RXR Renin ROR Ser/Thr Protease SGK Stearoyl-CoA Desaturase (SCD) Thrombin Tryptophan Hydroxylase Tyrosinase Xanthine Oxidase
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SB-435495 ditartrate

SB-435495 ditartrate is a potent, selective, reversible, non-covalent and orally active Lp-PLA2 inhibitor with an IC50 of 0.06 nM[1][3].

  • CAS Number: 304694-43-7
  • MF: C46H52F4N6O14S
  • MW: 1021.00
  • Catalog: Phospholipase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Verucopeptin

Verucopeptin is a potent HIF-1 (IC50=0.22 μM) inhibitor and decreases the expression of HIF-1 target genes and HIF-1α protein levels[1][2]. Verucopeptin strongly inhibits v-ATPase activity by directly targeting the v-ATPase ATP6V1G subunit but not ATP1V1B2 or ATP6V1D. Verucopeptin exhibits antitumor activity against multidrug resistance (MDR) cancers and can be used for cancer research[3].

  • CAS Number: 138067-14-8
  • MF: C43H73N7O13
  • MW: 896.07900
  • Catalog: Proton Pump
  • Density: 1.27g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Integracin B

Integracin B is a potent dimeric alkyl aromatic inhibitor of HIV-1 integrase discovered from the screening of fungal extracts using an in vitro assay. Integracin B inhibits both coupled and strand transfer activity of HIV-1 integrase[1].

  • CAS Number: 224186-05-4
  • MF: C35H54O7
  • MW: 586.79900
  • Catalog: HIV
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Tilpisertib fosmecarbil

Tilpisertib fosmecarbil is a potent serine/threonine kinase inhibitor. Tilpisertib fosmecarbil has anti-inflammatory activity[1].

  • CAS Number: 2567459-64-5
  • MF: C35H36ClN8O7P
  • MW: 747.14
  • Catalog: Ser/Thr Protease
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Ganoderic acid B

Ganoderic acid B is a triterpene isolated from a mushroom Ganoderma lucidum. Ganoderic acid B inhibits the activation of Epstein-Barr virus (EBV) antigens as telomerase inhibitor. Ganoderic acid B is a moderately active inhibitor against HIV-1 protease[1][2][3].

  • CAS Number: 81907-61-1
  • MF: C30H44O7
  • MW: 516.666
  • Catalog: HIV Protease
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 689.0±55.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 384.4±28.0 °C

JZP-MA-11

JZP-MA-11 is a positron emission tomography (PET) ligand targeting the endocannabinoid α/β-hydrolase domain 6 (ABHD6) enzyme. JZP-MA-11 selectively inhibits ABHD6 with an IC50 value of 126 nM. JZP-MA-11 can cross the blood-brain barrier (BBB). [18F]JZP-MA-11 has the potential for preclinical evaluation targeting the brain ABHD6 in mice and nonhuman primate (NHP)[1].

  • CAS Number: 1672691-50-7
  • MF: C15H17FN4O2S
  • MW: 336.38
  • Catalog: MAGL
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Guggulsterone E&Z

Guggulsterone is a plant sterol derived from the gum resin of the tree Commiphora wightii. Guggulsterone inhibits the growth of a wide variety of tumor cells and induces apoptosis through down regulation of antiapoptotic gene products (IAP1, xIAP, Bfl-1/A1, Bcl-2, cFLIP and survivin), modulation of cell cycle proteins (cyclin D1 and c-Myc), activation of caspases and JNK, inhibition of Akt[1]. Guggulsterone, a farnesoid X receptor (FXR) antagonist, decreases CDCA-induced FXR activation with IC50s of 17 and 15 μM for Z- and E-Guggulsterone, respectively[2].

  • CAS Number: 95975-55-6
  • MF: C21H28O2
  • MW: 312.446
  • Catalog: Apoptosis
  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 463.3±45.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 172.3±25.7 °C

M5N36

M5N36 is a potent and selective Cdc25C inhibitor with IC50 values of 0.15, 0.19, 0.06 µM for Cdc25A, Cdc25B, Cdc25C, respectively. M5N36 shows anti-proliferative activity and increases the expression of p-CDK1 and p-CDK2[1].

  • CAS Number: 2832887-40-6
  • MF: C20H16ClN5O3
  • MW: 409.83
  • Catalog: Phosphatase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

GSK256066

GSK256066 is a selective PDE4B(equal affinity to isoforms A-D) inhibitor with IC50 of 3.2 pM, >380,000-fold selectivity versus PDE1/2/3/5/6 and >2500-fold selectivity against PDE4B versus PDE7.IC50 value: 3.2 pM [1]Target: PDE4Bin vitro: GSK256066 is a slow and tight binding inhibitor of PDE4B with apparent IC50 of 3.2 pM. GSK256066 is an extremely potent inhibitor of LPS-stimulated TNFα production in PBMCs with pIC50 of 11.0 and IC50 of 10 pM and human whole-blood cultures with pIC50 of 9.90 and IC50 of 126 pM. GSK256066 is highly selective for PDE4 (>3.8 × 105-fold versus PDE1, PDE2, PDE3, PDE5, and PDE6 and >2.5 × 103-fold against PDE7). GSK256066 inhibits PDE4 isoforms A-D with equal affinity [1].in vivo: GSK256066 inhibits the LPS-induced pulmonary neutrophilia with an ED50 of 1.1 μg/kg, achieving maximal inhibition of 72% at 30 μg/kg when given in the aqueous suspension. GSK256066 inhibits the LPS-induced pulmonary neutrophilia with ED50 of 2.9 μg/kg, achieving maximal inhibition of 62% when given in the dry powder formulation. GSK256066 shows a moderate plasma clearance of 39 ml/min/kg, a moderate volume of distribution of 0.8 L/kg, and a relatively short half-life of 1.1 hour in the male CD rat [1]. GSK256066 sustains at a high lung concentration of 2.6 μg/g after intra-tracheal administration as an aqueous suspension at a dose of 30 μg/kg in rats [2]. GSK256066 (10 μg/kg) is administered intratracheally at different times (2, 6, 12, 18, 24, and 36 hours) before LPS administration, inhibiting LPS-Induced Pulmonary Neutrophilia in rat lipopolysaccharide (LPS)-induced models of acute pulmonary inflammation. GSK256066 (0.3–100 μg/kg) inhibits LPS-induced increases in exhaled nitric oxide with ED50 of 35 μg/kg in rat. GSK256066 (10 μg/kg) is administered half a hour before OVA administration in rat, inhibiting OVA-induced pulmonary eosinophilia with ED50 of 0.4 μg/kg. GSK256066 administered intratracheally as a dry powder blended in respiratory-grade lactose at doses of 3 to 100 μg/kg 2 hours before inhaled LPS challenge in ferrets, inhibiting LPS-induced pulmonary neutrophilia with ED50 of 18 μg/kg without inducing emetic episodes [3].

  • CAS Number: 801312-28-7
  • MF: C27H26N4O5S
  • MW: 518.584
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.3±0.1 g/cm3
  • Boiling Point: 791.7±60.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 432.6±32.9 °C

MBCQ

MBCQ is a potent and selective cGMP-specific phosphodiesterase (PDE V; PDE5) inhibitor with an IC50 of 19 nM. MBCQ lacks inhibitory activity toward other PDE isozymes (all IC50s>100 μM). MBCQ dilates coronary arteries via specific inhibition of cGMP-PDE[1][2][3].

  • CAS Number: 150450-53-6
  • MF: C16H12ClN3O2
  • MW: 313.73800
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

TC-S 7009

TC-S 7009 is a potent and selective HIF-2α inhibitor with a Kd of 81 nM. TC-S 7009 is more selective for HIF-2α than HIF-1α (Kd ≫ 5 μM). TC-S 7009 disrupts HIF-2α heterodimerization, decreases DNA-binding activity, and reduces HIF-2α target gene expression[1][2].

  • CAS Number: 1422955-31-4
  • MF: C12H6ClFN4O3
  • MW: 308.65200
  • Catalog: HIF/HIF Prolyl-Hydroxylase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

AGI-5198

AGI-5198 is a potent and selective mutant IDH1R132H inhibitor with an IC50 of 0.07 μM.

  • CAS Number: 1355326-35-0
  • MF: C27H31FN4O2
  • MW: 462.559
  • Catalog: Isocitrate Dehydrogenase (IDH)
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 707.6±60.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 381.7±32.9 °C

PK 44 phosphate

PK44 phosphate is a potent dipeptidyl peptidase IV (DPP-IV) inhibitor with an IC50 value of 15.8 nM[1].

  • CAS Number: 1017682-66-4
  • MF: C17H16F5N7O•H3PO4
  • MW: 527.34
  • Catalog: Dipeptidyl Peptidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Obeticholic acid

INT-747 is a potent and selective farnesoid X receptor (FXR) agonist with an EC50 of 99 nM.

  • CAS Number: 459789-99-2
  • MF: C26H44O4
  • MW: 420.625
  • Catalog: FXR
  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 562.9±25.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 308.3±19.7 °C

Teneligliptin

Teneligliptin hydrobromide is a potent chemotype prolylthiazolidine-based DPP-4 inhibitor, which competitively inhibits human plasma, rat plasma, and human recombinant DPP-4 in vitro, with IC50s of approximately 1 nM.

  • CAS Number: 906093-29-6
  • MF: C22H32.5N6OSBr2.5
  • MW: 628.86
  • Catalog: Dipeptidyl Peptidase
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Vorasidenib (AG-881)

Vorasidenib is a pan isocitrate dehydrogenase (IDH) inhibitor.

  • CAS Number: 1644545-52-7
  • MF: C14H13ClF6N6
  • MW: 414.74
  • Catalog: Isocitrate Dehydrogenase (IDH)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Ensifentrine

Ensifentrine (RPL-554) is an inhaled first-in-class dual inhibitor of phosphodiesterase 3 (PDE3) and PDE4 with IC50s of 0.4 nM and 1479 nM, respectively. Ensifentrine has bronchoprotective and anti-inflammatory activities. Ensifentrine can be used for chronic obstructive pulmonary disease (COPD) research[1][2].

  • CAS Number: 1884461-72-6
  • MF: C26H31N5O4
  • MW: 477.56
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

3'-(3-oxo-11 beta,17-dihydroxy-4-androstene-17 alpha- yl)propionic acid lactone

RU 752 is a potent mineralocorticoid receptors (type I or MR) antagonist[1].

  • CAS Number: 51390-69-3
  • MF: C22H30O4
  • MW: 358.47100
  • Catalog: Mineralocorticoid Receptor
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Ursodeoxycholic acid sodium

Ursodeoxycholic acid (Ursodeoxycholate) sodium is a secondary bile acid issued from the transformation of (cheno)deoxycholic acid by intestinal bacteria, acting as a key regulator of the intestinal barrier integrity and essential for lipid metabolism. Ursodeoxycholic acid sodium acts as signaling molecule, exerting its effects by interacting with bile acid activated receptors, including G-protein coupled bile acid receptor 5 (TGR5, GPCR19) and the farnesoid X receptor (FXR). Ursodeoxycholic acid sodium can be used for the research of a variety of hepatic and gastrointestinal diseases. Orally active[1][2].

  • CAS Number: 2898-95-5
  • MF: C24H39NaO4
  • MW: 414.554
  • Catalog: GPCR19
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

2-Deoxy-D-glucose-13C-1

2-Deoxy-D-glucose-13C-1 is the 13C labeled 2-Deoxy-D-glucose. 2-Deoxy-D-glucose is a glucose analog that acts as a competitive inhibitor of glucose metabolism, inhibiting glycolysis via its actions on hexokinase[1][2].

  • CAS Number: 119897-50-6
  • MF: C6H12O5
  • MW: 165.14900
  • Catalog: HSV
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

PKR-IN-C51

PKR-IN-C51(compound 51) is an ATP-competitive double-stranded RNA-activated protein kinase (PKR) inhibitor with an IC50 of 9 μM. PKR-IN-C51 inhibits intracellular PKR activation in a dose-dependent manner in primary mouse macrophages[1].

  • CAS Number: 1314594-23-4
  • MF: C23H21N5
  • MW: 367.45
  • Catalog: Ser/Thr Protease
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

trans-C75

C75 trans is an enantiomer of C75. C75 is a synthetic fatty-acid synthase (FASN) inhibitor; inhibits prostate cancer cells PC3 with an IC50 of 35 μM.

  • CAS Number: 191282-48-1
  • MF: C14H22O4
  • MW: 254.322
  • Catalog: Fatty Acid Synthase (FAS)
  • Density: 1.1±0.1 g/cm3
  • Boiling Point: 432.1±45.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 159.2±22.2 °C

Faldaprevir-d6

Faldaprevir-d6 is deuterium labeled Faldaprevir.

  • CAS Number: 2750534-88-2
  • MF: C40H43D6BrN6O9S
  • MW: 875.86
  • Catalog: HCV Protease
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

CooP

CooP is a linear glioblastoma-targeting nonapeptide. CooP binds to the mammary-derived growth inhibitor/fatty acid binding protein 3 (FABP3) in the glioblastoma cells and its associated vasculature. CooP is used for the targeted delivery of chemotherapy and different nanoparticles[1].

  • CAS Number: 1192864-27-9
  • MF: C32H57N9O11S
  • MW: 775.91
  • Catalog: FABP
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

4,6(1H,5H)-Pyrimidinedione,5-(2-furanylmethylene)dihydro-2-thioxo-

CD00509 is a Tdp1 inhibitor, with an IC50 value of 0.71 μM. CD00509 can sensitize breast cancer cells to Camptothecin (HY-16560). CD00509 has anti-tumor activity[1].

  • CAS Number: 27430-18-8
  • MF: C9H6N2O3S
  • MW: 222.22
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.54g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

S32826

S32826 is a potent autotaxin inhibitor, with an IC50 of 8.8 nM. S32826 shows similar inhibitory effects at various autotaxin isoforms (α, β and γ). S32826 inhibits LPA release from adipocytes[1].

  • CAS Number: 1096770-84-1
  • MF: C21H36NO4P
  • MW: 397.49
  • Catalog: Phosphodiesterase (PDE)
  • Density: 1.1±0.1 g/cm3
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Escin IA

Escin IA is a triterpene saponin isolated from horse chestnut, which inhibits HIV-1 protease with IC50 values of 35 μM. Escin IA has anti-TNBC metastasis activity, and its action mechanisms involved inhibition of epithelial-mesenchymal transition process by down-regulating LOXL2 expression[1][2].

  • CAS Number: 123748-68-5
  • MF: C55H86O24
  • MW: 1131.257
  • Catalog: HIV Protease
  • Density: 1.46
  • Boiling Point: 1140.6±65.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 311.8±27.8 °C

Deltazinone 1

Deltazinone 1 (Deltazinone1) is a novel highly selective PDEδ inhibitor that inhibits PDEδ/Ras interaction with Kd of 8±4 nM; displays excellent selectivity against a broad panel of pharmacologically relevant proteins; inhibits the PDEδ-Ras interaction in in-cell measurement with Kd of 58±17 nM, exhibits less unspecific cytotoxicity than Deltarasin in a set of human pancreatic cancer cell lines, including KRas mutation and oncogenic KRas-dependence, decreases Ras-mediated signalling in pancreatic cancer cells.

  • CAS Number: 894554-89-3
  • MF: C27H31N5O2
  • MW: 457.578
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

Sildenafil-d3-1

Sildenafil-d3-1 (UK-92480-d3-1) is deuterium labeled Sildenafil-d3. Sildenafil (UK-92480) is a potent phosphodiesterase type 5 (PDE5) inhibitor with an IC50 of 5.22 nM.

  • CAS Number: 1126745-87-6
  • MF: C22H27D3N6O4S
  • MW: 477.59
  • Catalog: Phosphodiesterase (PDE)
  • Density: N/A
  • Boiling Point: N/A
  • Melting Point: N/A
  • Flash Point: N/A

SDZ285428

SDZ285428 is a CYP51 inhibitor. SDZ285428 inhibits Trypanosoma cruzi (TC) CYP51 with I/E2 <1 (5 min) and I/E2=9 (1 h). SDZ285428 inhibits Trypanosoma brucei (TB) CYP51 with I/E2 <1 (5 min) and I/E2=35 (1 h)[1].

  • CAS Number: 174262-13-6
  • MF: C24H20ClN3O
  • MW: 401.888
  • Catalog: Fungal
  • Density: 1.2±0.1 g/cm3
  • Boiling Point: 651.2±55.0 °C at 760 mmHg
  • Melting Point: N/A
  • Flash Point: 347.7±31.5 °C