Ligand profile

6XR

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

Bound to: VK055_5119 — thiazolinyl imide reductase family protein

Via homolog PDB 5kvs UniProt O54512 Formula C₁₃H₁₀N₂O₃S₂
Mol. weight 306.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6XR
PDB
5kvs
UniProt (similar protein)
O54512
Target protein
VK055_5119

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.37 Da
LogP (Crippen) 2.46
H-bond donors 2
H-bond acceptors 6
TPSA 82.78 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.15
Formula C₁₃H₁₀N₂O₃S₂

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 82.8
  • −1 ≤ LogP ≤ 5 2.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 82.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(c(c1)c2nc(cs2)C3=N[C@@H](CS3)C(=O)O)O
InChI 
InChI=1S/C13H10N2O3S2/c16-10-4-2-1-3-7(10)11-14-8(5-19-11)12-15-9(6-20-12)13(17)18/h1-5,9,16H,6H2,(H,17,18)/t9-/m0/s1
InChIKey 
XVWLTTDUJXRGEJ-VIFPVBQESA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF01408' 'PF21390

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_5119.

ZINC 11

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

Compound Similarity (Tanimoto)