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Ligand · 9XL

9XL · (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid

9XL, (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid (C26 H29 Cl N6 O5, 541.0 g/mol), in the MolNFT structures on…

Component
9XL
Formula
C26 H29 Cl N6 O5
Class
ligand
Structures
1
PDB entries
1

Binding sites

9XL in 1 structure; the first of them:

  • 7SOK · Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor II329 · 9XL C901 · binds LYS8, TYR11, PHE15, TYR20, TYR24, TYR25, GLY63, SER64 and 25 more

Residues it binds most

TYR 4, ASP 4, SER 4, ALA 4, THR 4, CYS 4, GLY 4, ASN 4, LEU 4, LYS 4 (residue and the binding sites it lines).

Found with

  • PEG · Di(hydroxyethyl)ether

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