GL1X · GenesisL1 explorer

Ligand · BQS

BQS · 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl) phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

BQS, 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl) phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one (C37 H54 F3 N5 O S, 673.9 g/mol), in the MolNFT…

Component
BQS
Formula
C37 H54 F3 N5 O S
Class
ligand
Structures
2
PDB entries
1

Binding sites

BQS in 2 structures; the first of them:

  • 5QC7 · Crystal structure of human Cathepsin-S with bound ligand · BQS A901 · binds TRP26, LYS60, TYR61, GLY62, LYS64, ASN67, GLY68, GLY69 and 12 more
  • 5QC7 · Crystal structure of human cathepsin-S with bound ligand · BQS A901 · binds TRP26, LYS60, TYR61, GLY62, LYS64, ASN67, GLY69, PHE70 and 11 more

Residues it binds most

GLY 4, LYS 4, PHE 4, VAL 4, ASN 4, THR 4, GLU 4, HIS 4, MET 4, TRP 4 (residue and the binding sites it lines).

Found with

  • DMS · Dimethyl sulfoxide
  • EOH · Ethanol

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