hydrophobic groove

By Targets:	ADC Payload (1) Bcl-2 Family (1) DNA Alkylator/Crosslinker (2) DNA/RNA Synthesis (1) Drug Derivative (2) Drug-Linker Conjugates for ADC (2) Poly(ADP-ribose) Glycohydrolase (PARG) (3) Protease Activated Receptor (PAR) (3) SARS-CoV (3)
By Research Areas:	Cancer (4) Infection (1) Inflammation/Immunology (1) Metabolic Disease (1)

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-128952

Tesirine 5+ Cited Publications SG3249	Drug-Linker Conjugates for ADC DNA Alkylator/Crosslinker	Cancer
Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

HY-132180A

Seco-DUBA	ADC Payload DNA/RNA Synthesis	Inflammation/Immunology Cancer
Seco-DUBA hydrochloride is a DNA-targeting cytotoxic agent. Seco-DUBA hydrochloride binds to the minor groove of A-T-rich DNA regions, alkylates the adenine N3 residue, and undergoes spontaneous spirocyclization to generate active DUBA (HY-160969). Seco-DUBA hydrochloride exerts cytotoxic activity against human cancer cells. The reduced hydrophobicity of Seco-DUBA hydrochloride supports the development of antibody-drug conjugates .

HY-146248B

TFMU-ADPr diammonium	Poly(ADP-ribose) Glycohydrolase (PARG) SARS-CoV Protease Activated Receptor (PAR)	Metabolic Disease
TFMU-ADPr diammonium is a selective reporter substrate of SARS-CoV-2 Macro1 (IC₅₀=0.59 μM), with an excitation wavelength (λ_Ex) of 385 nm, and an emission wavelength (λ_Em) of 502 nm (or 495 nm). TFMU-ADPr diammonium can also undergo enzymatic hydrolysis with Poly(ADP-ribose) Glycohydrolase (PARG) sourced from human, Tetrahymena thermophila and ADP-ribosylhydrolase 3 from human to release fluorophores, thereby directly reporting total poly (ADP-ribose) hydrolase activity. TFMU-ADPr diammonium binds to the ADPr-binding site of SARS-CoV-2 Macro1, and its TFMU moiety inserts into the narrow hydrophobic groove of this protein. TFMU-ADPr diammonium can thus be used to evaluate small-molecule inhibitors targeting PAR hydrolases under in vitro conditions, to investigate the regulatory mechanisms of ADP-ribosyl catabolic enzymes, or to detect PAR hydrolase activity in whole-cell lysate assays. TFMU-ADPr diammonium is also applicable to COVID-19-related research .

HY-146248

TFMU-ADPr	SARS-CoV Poly(ADP-ribose) Glycohydrolase (PARG) Protease Activated Receptor (PAR)	Infection
TFMU-ADPr is a selective reporter substrate of SARS-CoV-2 Macro1 (IC₅₀=0.59 μM), with an excitation wavelength (λ_Ex) of 385 nm, and an emission wavelength (λ_Em) of 502 nm (or 495 nm). TFMU-ADPr can also undergo enzymatic hydrolysis with Poly(ADP-ribose) Glycohydrolase (PARG) sourced from human, Tetrahymena thermophila and ADP-ribosylhydrolase 3 from human to release fluorophores, thereby directly reporting total poly (ADP-ribose) hydrolase activity. TFMU-ADPr binds to the ADPr-binding site of SARS-CoV-2 Macro1, and its TFMU moiety inserts into the narrow hydrophobic groove of this protein. TFMU-ADPr can thus be used to evaluate small-molecule inhibitors targeting PAR hydrolases under in vitro conditions, to investigate the regulatory mechanisms of ADP-ribosyl catabolic enzymes, or to detect PAR hydrolase activity in whole-cell lysate assays. TFMU-ADPr is also applicable to COVID-19-related research .

HY-146248A

TFMU-ADPr triethylamine	Poly(ADP-ribose) Glycohydrolase (PARG) SARS-CoV Protease Activated Receptor (PAR)	Others
TFMU-ADPr triethylamine is a selective reporter substrate of SARS-CoV-2 Macro1 (IC₅₀=0.59 μM), with an excitation wavelength (λ_Ex) of 385 nm, and an emission wavelength (λ_Em) of 502 nm (or 495 nm). TFMU-ADPr triethylamine can also undergo enzymatic hydrolysis with Poly(ADP-ribose) Glycohydrolase (PARG) sourced from human, Tetrahymena thermophila and ADP-ribosylhydrolase 3 from human to release fluorophores, thereby directly reporting total poly (ADP-ribose) hydrolase activity. TFMU-ADPr triethylamine binds to the ADPr-binding site of SARS-CoV-2 Macro1, and its TFMU moiety inserts into the narrow hydrophobic groove of this protein. TFMU-ADPr triethylamine can thus be used to evaluate small-molecule inhibitors targeting PAR hydrolases under in vitro conditions, to investigate the regulatory mechanisms of ADP-ribosyl catabolic enzymes, or to detect PAR hydrolase activity in whole-cell lysate assays. TFMU-ADPr triethylamine is also applicable to COVID-19-related research .

HY-128952G

Tesirine SG3249	Drug-Linker Conjugates for ADC DNA Alkylator/Crosslinker	Cancer
Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

HY-117585

Caylin-2	Bcl-2 Family Drug Derivative	Cancer
Caylin-2 is a Bcl-X_L binder and analog of Nutlin-3 (HY-50696). Caylin-2 interacts with the hydrophobic groove of Bcl-X_L, with binding diminished by steric collision from its trifluoromethyl groups. Caylin-2 can be used for cancer research .

HY-156921

Zibrofusidic acid 24-Bromofusidic acid; TD-1414	Drug Derivative	Others
Zibrofusidic acid (24-Bromofusidic acid; TD-1414) is a brominated derivative of Fusidic acid (HY-B1350). Zibrofusidic acid can be combined within the hydrophobic groove formed by the transmembrane helix 1 (TM1) and the transmembrane helix 2 (TM2) of the AcrB protein. Zibrofusidic acid can be used for the research of multidrug efflux pump .

Cat. No.	Product Name

HY-L942

Allosteric Modulator Fragment Library	1802 compounds
In contrast to the high conservation of conventional orthosteric sites, allosteric sites possess structural characteristics of low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. There is a significant difference between their core structures and orthosteric pockets — allosteric pockets are mostly dynamic grooves formed by protein conformational changes, subunit interface clefts, or shallow depressions, rather than the rigid "keyhole" structure of orthosteric sites. With looser spatial constraints, allosteric sites have the advantages of high selectivity and low off-target risk, and have become an important direction in new drug discovery. Based on the dynamic, hydrophobic, and narrow-long spatial characteristics of allosteric pockets, MCE has performed targeted modification and screening of fragments. The screening criteria strictly conform to the requirements of allosteric binding: molecular weight is controlled at 120–280 Da (to meet the core needs of small molecules in fragment libraries and high derivatization), hydrogen bond donors (HBD ≤ 2), hydrogen bond acceptors (HBA ≤ 3), polar surface area (PSA = 30–80 Å²), rotatable bonds (≤ 2), moderate hydrophobicity (cLogP = 1–3.5), no strongly ionizable groups, and both appropriate rigidity and conformational flexibility to adapt to the dynamic changes of the pocket. Meanwhile, combined with the results of principal moment of inertia (PMI) analysis, fragments with high 3D diversity were obtained. Such fragments have good shape complementarity with allosteric pockets, ensuring that the fragments can smoothly enter the allosteric pockets and form stable binding, while providing room for subsequent optimization and derivation. This library contains 1,800 structurally diverse fragment molecules with excellent drug-like properties, suitable for allosteric drug development and the design and optimization of allosteric sites. It combines the

Allosteric Modulator Fragment Library

1802 compounds

In contrast to the high conservation of conventional orthosteric sites, allosteric sites possess structural characteristics of low conservation, high hydrophobicity, weak polarity, confined spatial geometry, and dynamic cryptic properties. There is a significant difference between their core structures and orthosteric pockets — allosteric pockets are mostly dynamic grooves formed by protein conformational changes, subunit interface clefts, or shallow depressions, rather than the rigid "keyhole" structure of orthosteric sites. With looser spatial constraints, allosteric sites have the advantages of high selectivity and low off-target risk, and have become an important direction in new drug discovery.

Based on the dynamic, hydrophobic, and narrow-long spatial characteristics of allosteric pockets, MCE has performed targeted modification and screening of fragments. The screening criteria strictly conform to the requirements of allosteric binding: molecular weight is controlled at 120–280 Da (to meet the core needs of small molecules in fragment libraries and high derivatization), hydrogen bond donors (HBD ≤ 2), hydrogen bond acceptors (HBA ≤ 3), polar surface area (PSA = 30–80 Å²), rotatable bonds (≤ 2), moderate hydrophobicity (cLogP = 1–3.5), no strongly ionizable groups, and both appropriate rigidity and conformational flexibility to adapt to the dynamic changes of the pocket. Meanwhile, combined with the results of principal moment of inertia (PMI) analysis, fragments with high 3D diversity were obtained. Such fragments have good shape complementarity with allosteric pockets, ensuring that the fragments can smoothly enter the allosteric pockets and form stable binding, while providing room for subsequent optimization and derivation.

This library contains 1,800 structurally diverse fragment molecules with excellent drug-like properties, suitable for allosteric drug development and the design and optimization of allosteric sites. It combines the

Cat. No.	Product Name	Type

HY-146248

TFMU-ADPr	Fluorescent Dyes
TFMU-ADPr is a selective reporter substrate of SARS-CoV-2 Macro1 (IC₅₀=0.59 μM), with an excitation wavelength (λ_Ex) of 385 nm, and an emission wavelength (λ_Em) of 502 nm (or 495 nm). TFMU-ADPr can also undergo enzymatic hydrolysis with Poly(ADP-ribose) Glycohydrolase (PARG) sourced from human, Tetrahymena thermophila and ADP-ribosylhydrolase 3 from human to release fluorophores, thereby directly reporting total poly (ADP-ribose) hydrolase activity. TFMU-ADPr binds to the ADPr-binding site of SARS-CoV-2 Macro1, and its TFMU moiety inserts into the narrow hydrophobic groove of this protein. TFMU-ADPr can thus be used to evaluate small-molecule inhibitors targeting PAR hydrolases under in vitro conditions, to investigate the regulatory mechanisms of ADP-ribosyl catabolic enzymes, or to detect PAR hydrolase activity in whole-cell lysate assays. TFMU-ADPr is also applicable to COVID-19-related research .

TFMU-ADPr

Fluorescent Dyes

TFMU-ADPr is a selective reporter substrate of SARS-CoV-2 Macro1 (IC₅₀=0.59 μM), with an excitation wavelength (λ_Ex) of 385 nm, and an emission wavelength (λ_Em) of 502 nm (or 495 nm). TFMU-ADPr can also undergo enzymatic hydrolysis with Poly(ADP-ribose) Glycohydrolase (PARG) sourced from human, Tetrahymena thermophila and ADP-ribosylhydrolase 3 from human to release fluorophores, thereby directly reporting total poly (ADP-ribose) hydrolase activity. TFMU-ADPr binds to the ADPr-binding site of SARS-CoV-2 Macro1, and its TFMU moiety inserts into the narrow hydrophobic groove of this protein. TFMU-ADPr can thus be used to evaluate small-molecule inhibitors targeting PAR hydrolases under in vitro conditions, to investigate the regulatory mechanisms of ADP-ribosyl catabolic enzymes, or to detect PAR hydrolase activity in whole-cell lysate assays. TFMU-ADPr is also applicable to COVID-19-related research .

HY-128952G

Tesirine SG3249	Fluorescent Dyes
Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

Tesirine

SG3249

Fluorescent Dyes

Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

Cat. No.	Product Name	Type

HY-128952G

Tesirine SG3249	Biochemical Assay Reagents
Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

Tesirine

SG3249

Biochemical Assay Reagents

Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

Cat. No.	Product Name	Target	Research Areas	Chemical Structure

HY-128952G

Tesirine SG3249	Drug-Linker Conjugates for ADC DNA Alkylator/Crosslinker	Cancer
Tesirine (GMP) (SG3249 (GMP)) is Tesirine (HY-128952) produced by using GMP guidelines. GMP small molecules works appropriately as an auxiliary reagent for cell therapy manufacture. Tesirine (SG3249) is an antibody-drug conjugate (ADC) pyrrolobenzodiazepine (PBD) dimer payload. Tesirine combines potent antitumor activity with desirable physicochemical properties such as favorable hydrophobicity and improved conjugation characteristics. SG3199 (HY-101161) is the released warhead component of the ADC payload Tesirine. SG3199 retains picomolar activity in a panel of cancer cell lines. PBD dimers are highly efficient DNA minor groove cross-linking agents with potent cytotoxicity .

MCE Japan Authorized Agent ナミキ商事株式会社コスモ・バイオ株式会社重松貿易株式会社
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Screening Libraries

Fluorescent Dyes

Biochemical Assay Reagents

GMP Molecules

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