Ligand profile

XP4

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

Bound to: VK055_1389 — major Facilitator Superfamily protein

Via homolog PDB 6t1z UniProt Q48658 Formula C₃₁H₆₀O₈P⁻
Mol. weight 591.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XP4
PDB
6t1z
UniProt (similar protein)
Q48658
Target protein
VK055_1389

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 591.79 Da
LogP (Crippen) 8.32
H-bond donors 1
H-bond acceptors 7
TPSA 122.19 Ų
Rotatable bonds 30
Aromatic rings 0 / 0
Heavy atoms 40
Fraction sp³ C 0.94
Formula C₃₁H₆₀O₈P⁻

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 122.2
  • −1 ≤ LogP ≤ 5 8.32
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 591.8
  • LogP ≤ 5 8.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 122.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)[O-])OC(=O)CCCCCCCCCCCCC
InChI 
InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-1/t29-/m1/s1
InChIKey 
OZSITQMWYBNPMW-GDLZYMKVSA-M

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
PF07690

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_1389.

PDB 2

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

Ligand PDB entry

ChEMBL 85

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)