Ligand profile

ZINC8391863

Virtual-screening candidate from ZINC.

Bound to: VK055_5034 — UDP-galactopyranose mutase

Via homolog UniProt Q6NER4 Formula C₁₄H₁₃ClN₄O₂S
Tanimoto 0.67
Mol. weight 336.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8391863
UniProt (similar protein)
Q6NER4
Tanimoto
0.667
Target protein
VK055_5034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.80 Da
LogP (Crippen) 2.70
H-bond donors 1
H-bond acceptors 6
TPSA 80.37 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.29
Formula C₁₄H₁₃ClN₄O₂S

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 80.4
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.8
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1nnc2n1N=C(c1ccc(Cl)cc1)[C@H](CC(=O)O)S2
InChI 
InChI=1S/C14H13ClN4O2S/c1-2-11-16-17-14-19(11)18-13(10(22-14)7-12(20)21)8-3-5-9(15)6-4-8/h3-6,10H,2,7H2,1H3,(H,20,21)/t10-/m0/s1
InChIKey 
UXZWQMLLQPCBAA-JTQLQIEISA-N

Provenance

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

Method
LigQ nearest_k
Query
40K
Homolog
Q6NER4

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_5034.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)