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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
40 Results for "
D pockets
" in MedChemExpress (MCE) Product Catalog:
Products (40)
40 Results for "D pockets" in MCE Product Catalog:
65
65 Publications Verification
MRTX1133 is a noncovalent, potent, and selective alkyne-based KRAS G12D inhibitor. MRTX1133 optimally fills the switch II pocket and extends three substituents to favorably interact with the protein, resulting in an estimated KD against KRAS G12D of 0.2 pM. MRTX1133 prevents SOS1-catalyzed nucleotide exchange and/or formation of the KRAS G12D/GTP/RAF1 complex, thereby inhibiting mutant KRAS-dependent signal transduction. MRTX1133 selectively inhibits KRAS G12D mutant, but not KRAS wild-type, tumor cells. MRTX1133 has single digit nanomolar activity in cellular assays and marked in vivo efficacy in tumor models harboring KRAS G12D mutations .
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11 Cited Publications
Apcin, a ligand of Cdc20, is a potent and competitive anaphase-promoting complex/cyclosome (APC/C(Cdc20)) E3 ligase activity inhibitor. Apcin competitively inhibits APC/C-dependent ubiquitylation by binding to Cdc20 and preventing substrate recognition. Apcin occupes the D-box-binding pocket on the side face of the WD40-domain and can prolong mitosis .
BI-2852 is a KRAS inhibitor for the switch I/II pocket (SI/II-pocket) by structure-based agent design with nanomolar affinity. BI-2852 is mechanistically distinct from covalent KRASG12C inhibitor (binds to switch II pocket) and binds ten-fold more strongly to active KRASG12D versus KRASwt (740 nM vs 7.5 μM). BI-2852 blocks GEF, GAP, and effector interactions with KRAS, leading to inhibition of downstream signaling and an antiproliferative effect in KRAS mutant cells.
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Firefly luciferase-IN-1 is a cell-permeable firefly luciferase inhibitor with an IC50 of 0.25 nM and a Ki of 1.72 nM. Firefly luciferase-IN-1 reversibly binds to the D-luciferin-occupied pocket of Fluc, competing with D-luciferin. Firefly luciferase-IN-1 effectively blocks Fluc/D-Luciferin (HY-12591A)-induced bioluminescence .
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Apcin-A is a small molecule inhibitor that selectively targets the cell division cycle protein Cdc20 and is a derivative of Apcin (HY-110287). Apcin-A competitively binds to the D-box binding pocket of Cdc20 and inhibits substrate ubiquitination mediated by the anaphase promoting complex APC/C-Cdc20. Apcin-A also blocks the binding of Cdc20 to substrates (such as securin and cyclin B1), inhibiting anaphase initiation and cell cycle exit. Apcin-A can promote or prolong mitotic slippage in coordination with p31 comet under conditions of high spindle assembly checkpoint (SAC) activity. Apcin-A can be used to develop anti-mitotic drugs and overcome tumor chemotherapy resistance. Apcin-A can be used to synthesize PROTAC CP5V (HY-130257)[1][2][3].
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CS587 is a selective CaMK1D inhibitor that binds to the ATP-binding pocket but fails to protect cells from Aβ-induced toxic damage . CS587 is used in Alzheimer's disease-related research .
Cat. No.: HY-174423
CAS No.: 1994348-72-9
Synonyms: NC-656
Iptriazopyrid is a 4-hydroxyphenylpyruvate dioxygenase (HPPD) inhibitor, with a Ki value of 24.3 nM against Arabidopsis thaliana and 33.3 nM against Oryza sativa. Iptriazopyrid binds to the active pocket of HPPD, occupies the catalytic site, inhibits carotenoid biosynthesis, prevents chloroplast formation, and induces albino and chlorotic symptoms in sensitive plants. Used as a herbicide, Iptriazopyrid can control barnyardgrass when applied alone, and its efficacy does not decrease when mixed with labeled residual herbicides. When Iptriazopyrid is mixed with 2,4-D or triclopyr, its barnyardgrass control effect shows an antagonistic effect. Iptriazopyrid is a triazole carboxamide herbicide that exhibits selectivity for Oryza sativa over Echinochloa crus-galli, and has partial tank-mix compatibility with synthetic auxin herbicides registered for rice .
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(R)-BI-2852 is the isomer of BI-2852 (HY-126247), and can be used as an experimental control. BI-2852 is a KRAS inhibitor for the switch I/II pocket (SI/II-pocket) by structure-based agent design with nanomolar affinity. BI-2852 is mechanistically distinct from covalent KRASG12C inhibitor (binds to switch II pocket) and binds ten-fold more strongly to active KRASG12D versus KRASwt (740 nM vs 7.5 μM). BI-2852 blocks GEF, GAP, and effector interactions with KRAS, leading to inhibition of downstream signaling and an antiproliferative effect in KRAS mutant cells.
Cat. No.: HY-161066
KRAS G13D-IN-1 (Compound 41) is a selective and covalently reversible inhibitor of KRAS G13D (IC50: 0.41 nM). The selectivity for KRAS G13D is 29-fold against KRAS wild type. KRAS G13D-IN-1 is an inhibitor of the GDP state and targets the SWII binding pocket of KRAS G13D. KRAS G13D-IN-1 inhibits KRAS binding to GDP and turns on/off downstream signaling cascades. KRAS G13D-IN-1 can be used in the research of colon cancer .
Cat. No.: HY-179241
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UNC10062 is a dopamine D1 receptor (D1R) positive allosteric modulator. UNC10062 specifically binds to the extracellular allosteric pocket (upper pocket) at the interface of transmembrane helices (TM) 1 and 7 of D1R. UNC10062 can increase dopamine potency and D1R-mediated cAMP production. UNC10062 can be used for the research of neurological disease, such as Parkinson's disease .
Cat. No.: HY-134813A
MRTX1133 formic is a noncovalent, potent, and selective KRAS G12D inhibitor. MRTX1133 formic optimally fills the switch II pocket and extends three substituents to favorably interact with the protein, resulting in an estimated KD against KRAS G12D of 0.2 pM. MRTX1133 formic prevents SOS1-catalyzed nucleotide exchange and/or formation of the KRASG12D/GTP/RAF1 complex, thereby inhibiting mutant KRAS-dependent signal transduction. MRTX1133 formic shows efficacy in tumor models harboring KRAS G12D mutations .
Cat. No.: HY-173275
PDGFRα kinase inhibitor 3 (Compound L7) is a highly potent inhibitor targeting the PDGFRα D842V kinase with IC50s values of 23.8 nM and 2.1 nM in biochemical and cellular assays, respectively. PDGFRα kinase inhibitor 3 binds to the ATP-binding pocket of PDGFRα D842V to block its downstream signaling pathways and inhibit kinase activity. PDGFRα kinase inhibitor 3 can be used for gastrointestinal stromal tumors (GISTs) study .
Cat. No.: HY-W757743
Synonyms: ACP-196-d3
Cat. No.: HY-130718
CAS No.: 2408626-64-0
ThrRS-IN-1 (Compound 30d) is a threonyl-tRNA synthetase (ThrRS) inhibitor with an IC50 of 1.4 µM and a Kd of 1.36 µM against Salmonella enterica ThrRS (SeThrRS). ThrRS-IN-1 simultaneously targets the tRNA Thr and L-threonine binding pockets of ThrRS. ThrRS-IN-1 shows potent antibacterial activities .
Cat. No.: HY-B1221S
CAS No.: 1185071-99-1
Cat. No.: HY-L949
1279 compounds
Spirocyclic compounds, with rigid 3D structures, high Fsp³ and strong conformational restriction, are highly privileged scaffolds in small-molecule drug screening. They overcome drawbacks of planar aromatic compounds such as poor solubility, high off-target risks and weak druggability. Their orthogonal bicyclic geometry fits well into protein pockets, improving target affinity, subtype selectivity, metabolic stability and membrane permeability, making them ideal for hit identification against kinases, GPCRs, PPIs and other targets.
Spirocyclic scaffolds have been widely applied in oncology, antivirals, hypertension and CNS diseases, leading to many approved drugs and clinical candidates. SAR studies show that spiro-atom chirality, ring size and heteroatom substitution dominate bioactivity and selectivity, with the scaffold mainly serving as a conformational anchor. Azaspirocycles, spirooxindoles and spirosteranes target GPCRs, kinases, MDM2-p53 and PPIs. Approved drugs including irbesartan, spironolactone and rolapitant confirm their druggability, while revumenib and SAR405838 show promise against undruggable targets.
The MCE Spirocyclic Druglike Library contains over 1,000 diverse, stereospecific molecules selected by Lipinski’s rules. It covers privileged cores such as azaspirocycles, oxaspirocycles and spirooxindoles. These molecules bear rich chiral centers and distinct 3D orientations, reducing non-specific binding and enhancing screening efficiency. Featuring novel scaffolds, the library offers a highly innovative starting point for drug discovery.
Cat. No.: HY-183926
CAS No.: 384361-09-5
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D719 is an HIV-1 integrase inhibitor. D719 binds to the hydrophobic pocket of HIV-1 integrase CCD dimer, disrupts interaction with LEDGF/P75, and prevents integrase nuclear translocation. D719 reduces HIV-1 p24 antigen production in acute infection of human T cells. D719 can be used for the research of HIV infection .
Cat. No.: HY-W387035
CAS No.: 2799-15-7
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D-α-Methyl DOPA is an inhibitor of the binding of DQ8 peptide to MHC class II molecules. D-α-Methyl DOPA occupies a pocket along the DQ8 peptide binding groove. D-α-Methyl DOPA inhibits the binding of a DQ8 peptide to an MHC class II molecule for presentation to CD4 + T cells, thereby slowing the development or progression of type 1 diabete or celiac disease .
Cat. No.: HY-L942
1,623 compounds
Unlike highly conserved orthosteric sites, allosteric sites exhibit low conservation, high hydrophobicity, weak polarity, confined geometry, and dynamic cryptic properties. Rather than rigid keyhole-like cavities, they typically appear as flexible grooves, subunit interface clefts, or shallow depressions formed by protein conformational changes.
Based on the dynamic, hydrophobic, and elongated nature of allosteric pockets, MCE has carried out targeted fragment modification and screening under strict physicochemical criteria: MW 120–280 Da, HBD ≤ 2, HBA ≤ 3, PSA 30–80 Ų, rotatable bonds ≤ 2, cLogP 1–3.5. High 3D diversity was further ensured by PMI analysis, yielding fragments with excellent shape complementarity to allosteric pockets.
This library contains 1,800 structurally diverse, drug-like fragments, this library supports allosteric drug development and pocket optimization. It significantly improves screening hit rates and enables efficient, precise early-stage R&D of allosteric drugs.
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
