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KB05yne

CAT: 0013-GTR19280660-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280660-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
KB05yne is a site-selective, alkyne-functionalized electrophilic "fragment" probe, crafted for covalent ligand discovery with preferential reactivity towards specific cysteine residues in proteins. It robustly labels wild-type target proteins (such as CDKN2AIP, HPCAL1) but not their cysteine-to-alanine mutants, confirming site-specific cysteine reactivity. KB05yne is utilized in the discovery and optimization of site-specific covalent ligands for a range of structurally and functionally diverse proteins, particularly in studying cysteine residues within cancer-related or hard-to-purify proteins.
CAS Number
2724919-69-9
Smiles
O=C (C=C) N (C1=CC=C (Br) C=C1) C2=CC=C (C=C2) C (=O) NCCCCC#C
Molecular Formula
C22H21BrN2O2
Molecular Weight
425.33
Notes
For research use only.

Chemical Information

KB05yne
CAS Number2724919-69-9
PubChem CID177928822
IUPAC Name4-(4-bromo-N-prop-2-enoylanilino)-N-hex-5-ynylbenzamide
Molecular FormulaC22H21BrN2O2
Molecular Weight425.3
XLogP4.7
Topological Polar Surface Area49.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Heavy Atom Count27
Formal Charge0
Complexity552
SMILES
C=CC(=O)N(C1=CC=C(C=C1)C(=O)NCCCCC#C)C2=CC=C(C=C2)Br
InChI
InChI=1S/C22H21BrN2O2/c1-3-5-6-7-16-24-22(27)17-8-12-19(13-9-17)25(21(26)4-2)20-14-10-18(23)11-15-20/h1,4,8-15H,2,5-7,16H2,(H,24,27)
InChIKey
OVRPBGDKSIRDNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of KB05yne
CAS: 2724919-69-9
CID: 177928822
Formula: C22H21BrN2O2
MW: 425.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.3
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count8
Exact Mass424.07864
Monoisotopic Mass424.07864
Topological Polar Surface Area49.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity552
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-177554-01KB05yne

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