Ligand profile

QIX

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

Bound to: VK055_4295 — peptidase M16 inactive domain protein

Via homolog PDB 3e4a UniProt P14735 Formula C₂₅H₃₄N₈O₆
Mol. weight 542.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QIX
PDB
3e4a
UniProt (similar protein)
P14735
Target protein
VK055_4295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 542.60 Da
LogP (Crippen) -1.64
H-bond donors 9
H-bond acceptors 7
TPSA 241.62 Ų
Rotatable bonds 15
Aromatic rings 2 / 2
Heavy atoms 39
Fraction sp³ C 0.36
Formula C₂₅H₃₄N₈O₆

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 241.6
  • −1 ≤ LogP ≤ 5 -1.64
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 542.6
  • LogP ≤ 5 -1.64
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 241.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(/N)\NCCC[C@@H](C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@H](Cc1ccc2ccccc2c1)CC(=O)NO
InChI 
InChI=1S/C25H34N8O6/c26-20(34)13-30-22(36)14-31-24(38)19(6-3-9-29-25(27)28)32-23(37)18(12-21(35)33-39)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,7-8,10,18-19,39H,3,6,9,11-14H2,(H2,26,34)(H,30,36)(H,31,38)(H,32,37)(H,33,35)(H4,27,28,29)/t18-,19+/m1/s1
InChIKey 
NINUSDCYEXCHSI-MOPGFXCFSA-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
PF00675' 'PF05193

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_4295.

PDB 15

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

Ligand PDB entry

ChEMBL 12

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)