Ligand profile

XOV

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

Bound to: VK055_3154 — alpha/beta hydrolase fold family protein

Via homolog PDB 7l4w UniProt Q99685 Formula C₁₉H₂₂ClFN₂O₄
Mol. weight 396.85 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
XOV
PDB
7l4w
UniProt (similar protein)
Q99685
Target protein
VK055_3154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.85 Da
LogP (Crippen) 2.99
H-bond donors 1
H-bond acceptors 4
TPSA 67.87 Ų
Rotatable bonds 4
Aromatic rings 1 / 4
Heavy atoms 27
Fraction sp³ C 0.58
Formula C₁₉H₂₂ClFN₂O₄

Drug-likeness

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

Permeability proxy High

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 67.9
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.8
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 67.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O)N4
InChI 
InChI=1S/C19H22ClFN2O4/c20-15-7-14(21)1-2-16(15)26-10-12-3-5-23(6-4-12)17(24)13-8-19(9-13)11-27-18(25)22-19/h1-2,7,12-13H,3-6,8-11H2,(H,22,25)
InChIKey 
ZXSYTHGPTJFVMM-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
PF12146

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_3154.

PDB 6

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

Ligand PDB entry

ChEMBL 100

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)