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Ligand · V0S

V0S · 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide

V0S, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide (C28 H28 Cl N3 O S, 490.1 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding…

Component
V0S
Formula
C28 H28 Cl N3 O S
Class
ligand
Structures
3
PDB entries
2

Binding sites

V0S in 3 structures; the first of them:

  • 6XBL · Structure of human SMO-Gi complex with SAG · V0S R701 · binds ASN219, MET301, LEU303, ASP382, ASP384, TYR394, LYS395, ASP473 and 5 more
  • 6XBL · Structure of human smo-gi complex with sag · V0S R701 · binds ASN219, MET301, LEU303, ASP382, ASP384, TYR394, LYS395, ASP473 and 5 more
  • 7ZI0 · Structure of human smoothened in complex with cholesterol and sag · V0S A701 · binds ILE215, ASN219, LEU221, PHE222, MET301, LEU303, ASP384, TYR394 and 9 more

Residues it binds most

ASP 4, GLU 4, LEU 4, PHE 4, ASN 4, LYS 4, MET 4, PRO 4, TRP 4, TYR 4 (residue and the binding sites it lines).

Found with

  • CLR · Cholesterol
  • MPG · [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate
  • NA · Sodium ion
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose

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