Ligand profile

MXI

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3295 — glutamine synthetase, type I

Via homolog PDB 3zxv UniProt P9WN39 Formula C₂₃H₂₄N₄O
Mol. weight 372.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MXI
PDB
3zxv
UniProt (similar protein)
P9WN39
Target protein
VK055_3295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.47 Da
LogP (Crippen) 5.18
H-bond donors 2
H-bond acceptors 4
TPSA 76.82 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.22
Formula C₂₃H₂₄N₄O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 76.8
  • −1 ≤ LogP ≤ 5 5.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 5.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 76.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N
InChI 
InChI=1S/C23H24N4O/c1-23(2,3)22-26-20(21(27-22)17-9-10-25-19(24)13-17)16-6-5-15-12-18(28-4)8-7-14(15)11-16/h5-13H,1-4H3,(H2,24,25)(H,26,27)
InChIKey 
KTHRIEHJGYTJED-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00120

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3295.

PDB 9

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)