small molecular

NSC348884 是一种核磷蛋白抑制剂，可破坏寡聚体形成并诱导细胞凋亡，在不同的癌细胞系中以 IC50 为 1.7-4.0 μM 抑制细胞增殖。

(2E,4E,6Z)-Methyl deca-2,4,6-trienoate (Methyl (2E,4E,6Z)-decatrienoate) 是一种来自臭虫Thyanta pallidovirens 的小分子化合物，是一种性引诱信息素，具有热不稳定性。

Deltarasin 是一种 KRAS-PDEδ 相互作用的小分子抑制剂，与纯化的 PDEδ 结合，Kd 值为 38 nM。

N-Methylhydantoin (1-Methyl-hydantoin) 是一种小分子量极性物质，是细菌降解肌酐的产物。在哺乳动物中，N-Methylhydantoin 的代谢是通过 5-hydroxy-1-methylhydantoin 进行的。在一个报告的人类病例中，N-Methylhydantoin 被发现是影响智力的物质dupracetam的代谢物。

H-Phe-Trp-OH (Phenylalanyltryptophan) 是一种小分子二肽化合物，参与机体蛋白质的合成。

4-Hydroxy-3-nitrophenylacetic acid 是一种小分子药物，在 Ig 重链 V-I 区和 Ig γ-2 链 C 区具有活性。

Ciraparantag acetate 是一种抗凝逆转剂，是一种小分子，专门设计用于通过电荷-电荷相互作用与普通肝素和低分子量肝素非共价结合。它显示出与直接口服抗凝剂 (DOAC) 相似的结合特性。

WZ811 是可口服的高竞争性CXCR4拮抗剂，抑制细胞中 CXCR4 SDF-1 介导的 cAMP 水平调节和 SDF-1 诱导的基质胶侵入，EC50为 1.2 和 5.2 nM。

DB-381831是一种有机磷化合物，具有复杂的分子结构，包含苯并噻吩环、羧基、二乙氧基磷酰基和二氟甲基基团，具有作为重要的中间体或试剂的潜力。DB-381831参与合成了AK-2292，一种STAT5（Signal transducer and activator of transcription 5）小分子降解物。

7,8-Dihydroxy-4H-chromen-4-one 是一个活性小分子，常用作分子砌块来合成 E3 泛素蛋白连接酶抑制剂。

Mal-N(Me)-C6-N(Me)-PNU-159682 (Compound 27) 是一种用于ADC的活性分子-偶联物，由ADC接头 Mal-N(Me)-C6-N(Me) 和有效的ADC细胞毒素 PNU-159682 组成。此化合物通过组织蛋白酶 B 裂解接头选择性地将有效载荷递送到表达 CD46 的细胞中，释放 PNU-159682，从而诱导 DNA 损伤和细胞凋亡 (apoptosis)。在非小细胞肺癌 (NSCLC) 和结直肠癌 (CRC) 异种移植 (PDX) 模型中，Mal-N(Me)-C6-N(Me)-PNU-159682 表现出持久的肿瘤消退效果。

Conagenin is a small molecular immunomodulator isolated by Streptomyces roseosporus.

Ro 43-5054 is a small molecular, noncyclic peptidomimetic inhibitor.

Surfen dihydrochloride (Aminoquinuride dihydrochloride) 是一种有效的硫酸肝素小分子拮抗剂，具有抗菌和抗病毒活性，抑制炭疽致死因子、凝血因子 X 和致死因子。Surfen dihydrochloride 可抑制普通肝素和低分子量肝素的抗凝活性，抑制肝素的硫酸化和肝素裂解酶的降解。Surfen dihydrochloridn 抑制阻断硫酸乙酰肝素介导的 FGF2 结合和信号转导。Surfen 抑制 SEVI 和精液介导的 HIV 1 型感染增强。

D-myo-Inositol-4-phosphate (Ins(4)P1) is a member of the inositol phosphate (InsP) molecular family that play critical roles as small, soluble second messengers in the transmission of cellular signals. The most studied InsP, Ins(1,4,5)P3, is a second messenger produced in cells by phospholipase C (PLC)-mediated hydrolysis of phosphatidylinositol-4,5-diphosphate. Binding of Ins(1,4,5)P3 to its receptor on the endoplasmic reticulum results in opening of the calcium channels and an increase in intracellular calcium. Ins(4)P1 can be formed by dephosphorylation of Ins(1,4)P2 by inositol polyphosphate 1-phosphatase or dephosphorylated to inositol by inositol monophosphatase.

DS-7423 是PI3K 和mTOR 的有效抑制剂，抑制PI3Kα 和 mTOR 的IC50分别为15.6 nM 和 34.9 nM。DS-7423表现出抗癌活性。

NHC-triphosphate triammonium is an active phosphorylated intracellular metabolite of β-d-N4-Hydroxycytidine (NHC) as a triphosphate form[1]. NHC-triphosphate triammonium is a weak alternative substrate for the viral polymerase and can be incorporated into HCV replicon RNA[1][2]. In an intracellular metabolism assay, HCV replicon cells are treated with 10 μM 3H-labeled NHC, and intracellular nucleotide levels are determined after 1, 2 and 8 hours incubations. NHC is rapidly convered into the mono-, di-, and triphosphate forms, and NHC-TP reaches up to 71.12 pM after 8 hours[1].NHC-triphosphate triammonium (NHC-TP) (5-40 μM) absence leads to full-length polymerization products, it can be a weak alternative substrate. In addition, incorporation of NHC-TP instead of CTP increases the molecular weight of the polymerization product by 16 (one extra oxygen) for each event and an obvious electrophoretic shift is observed in cell-free HCV NS5B polymerization reactions[1].Huh-7 cells are incubated with (10-50 μM; 4 h) NHC or a McGuigan phosphoramidate prodrug of NHC. Intracellular levels of the parental compounds and phosphorylated metabolites are measured using LC-MS MS. Small amounts of NHC-monophosphate (MP) and NHC-diphosphate (DP) can be observed, while NHC-triphosphate triammonium remains the most abundant metabolite[2].NHC-triphosphate triammonium (NHC-TP) metabolite may directly target the viral polymerase and behave as a nonobligate chain terminator. It plays a prominent role in inhibiting early negative-strand RNA synthesis, either through chain termination or mutagenesis, which may in turn interfere with correct replicase complex formation. [1]. Stuyver LJ,et al. Ribonucleoside analogue that blocks replication of bovine viral diarrhea and hepatitis C viruses in culture.Antimicrob Agents Chemother. 2003 Jan;47(1):244-54. [2]. Maryam Ehteshami, et al. Characterization of β-d- N4-Hydroxycytidine as a Novel Inhibitor of Chikungunya Virus.

D-myo-Inositol-1,3-phosphate (Ins(1,3)P) is a member of the inositol phosphate (InsP) molecular family that play critical roles as small, soluble second messengers in the transmission of cellular signals. The most studied InsP, Ins(1,4,5)P3 is a second messenger produced in cells by phospholipase C (PLC)-mediated hydrolysis of phosphatidylinositol-4,5-biphosphate. Binding of Ins(1,4,5)P3 to its receptor on the endoplasmic reticulum results in opening of the calcium channels and an increase in intracellular calcium. Ins(1,3)P2 can be dephosphorylated to Ins(1)P by inositol polyphosphate 3-phosphatase and further dephosphorylated to inositol by inositol monophosphatase.

Quorum sensing is a regulatory system used by bacteria for controlling gene expression in response to increasing cell density.[1] This regulatory process manifests itself with a variety of phenotypes including biofilm formation and virulence factor production.[2] Coordinated gene expression is achieved by the production, release, and detection of small diffusible signal molecules called autoinducers. The N-acylated homoserine lactones (AHLs) comprise one such class of autoinducers, each of which generally consists of a fatty acid coupled with homoserine lactone (HSL). Regulation of bacterial quorum sensing signaling systems to inhibit pathogenesis represents a new approach to antimicrobial therapy in the treatment of infectious diseases.[3] AHLs vary in acyl group length (C4-C18), in the substitution of C3 (hydrogen, hydroxyl, or oxo group), and in the presence or absence of one or more carbon-carbon double bonds in the fatty acid chain. These differences confer signal specificity through the affinity of transcriptional regulators of the LuxR family.[4] C16-HSL is one of a number of lipophilic, long acyl side-chain bearing AHLs, including its monounsaturated analog C16:1-(L)-HSL, produced by the LuxI AHL synthase homolog SinI involved in quorum-sensing signaling in S. meliloti, a nitrogen-fixing bacterial symbiont of certain legumes.[5],[6] C16-HSL is the most abundant AHL produced by the proteobacterium R. capsulatus and activates genetic exchange between R. capsulatus cells.[7] N-Hexadecanoyl-L-homoserine lactone and other hydrophobic AHLs tend to localize in relatively lipophilic cellular environments of bacteria and cannot diffuse freely through the cell membrane. The long-chain N-acylhomoserine lactones may be exported from cells by efflux pumps or may be transported between communicating cells by way of extracellular outer membrane vesicles.[8],[9]Reference:[1]. González, J.E., and Keshavan, N.D. Messing with bacterial quorum sensing Microbiol. Mol. Biol. Rev. 70(4), 859-875 (2006).[2]. Gould, T.A., Herman, J., Krank, J., et al. Specificity of acyl-homoserine lactone syntheses examined by mass spectrometry Journal of Bacteriology 188(2), 773-783 (2006).[3]. Cegelski, L., Marshall, G.R., Eldridge, G.R., et al. The biology and future prospects of antivirulence therapies Nature Reviews.Microbiology 6(1), 17-27 (2008).[4]. Penalver, C.G.N., Morin, D., Cantet, F., et al. Methylobacterium extorquens AM1 produces a novel type of acyl-homoserine lactone with a double unsaturated side chain under methylotrophic growth conditions FEBS Letters 580, 561-567 (2006).[5]. Gao, M., Chen, H., Eberhard, A., et al. sinI- and expR-dependent quorum sensing in Sinorhizobium meliloti Journal of Bacteriology 187(23), 7931-7944 (2005).[6]. Teplitski, M., Eberhard, A., Gronquist, M.R., et al. Chemical identification of N-acyl homoserine lactone quorum-sensing signals produced by Sinorhizobium meliloti strains in defined medium Archives of Microbiology 180, 494-497 (2003).[7]. Schaefer, A.L., Taylor, T.A., Beatty, J.T., et al. Long-chain acyl-homoserine lactone quorum-sensing regulation of Rhodobacter capsulatus gene transfer agent production Journal of Bacteriology 184(23), 6515-6521 (2002).[8]. Pearson, J.P., Van Delden, C., and Iglewski, B.H. Active efflux and diffusion are involved in transport of Pseudomonas aeruginosa cell-to-cell signals Journal of Bacteriology 181(4), 1203-1210 (1999).[9]. Mashburn-Warren, L., and Whiteley, M. Special delivery: Vesicle trafficking in prokaryotes Molecular Microbiology 61(4), 839-846 (2006).

Broxaldine (Brobenzoxaldine) 是一种具有抗原生动物活性的小分子药物。它抑制艰难梭菌的 MIC 值为 4 µM，并具有抗真菌作用。

BIIB028 is a small-molecule inhibitor of heat shock protein (Hsp) 90 with potential antineoplastic activity. Hsp90 inhibitor BIIB028 blocks the binding of oncogenic client proteins to Hsp90, which may result in the proteasomal degradation of these proteins and so the inhibition of tumor cell proliferation. Hsp90 is a molecular chaperone that plays a key role in the conformational maturation of oncogenic signaling proteins, such as Her2 Erbb2, Akt, Raf1, Bcr-Abl, and mutated p53, in addition to other molecules involved in cell cycle regulation and immune responses.

JA2131为一种小分子PARG抑制剂，具有靶向性(IC50=0.4 μM)。该化合物通过调节DNA损伤反应，能引起复制叉停止以及癌细胞的死亡。

Cy5.5-SE (Cyanine5.5 NHS ester) DIPEA 是一种以奇数个甲基单位连接两个氮原子的花菁(Cyanine)染料。该染料特点包括长波长、可调吸收发射、高消光系数、良好水溶性及合成相对简单。常用于蛋白、抗体和小分子化合物的标记，特别是蛋白抗体的标记，通过简单混合反应即可完成结合。储存应避光。

Py-MAA-Val-Cit-PAB-MMAE (AAJ8D6-PY-Val-Cit-MMAE) 是一款ADC Linker，专用于合成抗体药物偶联物Zapadcine-3a (ADC)。Zapadcine-3a 对抗多种肿瘤表现出高效的活性，其作用机理为定位TRAILR2并通过肿瘤细胞内的溶酶体被摄取，进而针对性释放致死的小分子，从而特异性消灭TRAILR2阳性的肿瘤细胞，并能够有效地治愈肿瘤。