Ligand profile

ZINC8391856

Virtual-screening candidate from ZINC.

Bound to: VK055_5034 — UDP-galactopyranose mutase

Via homolog UniProt Q6NER4 Formula C₁₃H₁₁ClN₄O₂S
Tanimoto 0.69
Mol. weight 322.78 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8391856
UniProt (similar protein)
Q6NER4
Tanimoto
0.691
Target protein
VK055_5034

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.78 Da
LogP (Crippen) 2.44
H-bond donors 1
H-bond acceptors 6
TPSA 80.37 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.23
Formula C₁₃H₁₁ClN₄O₂S

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 2.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 322.8
  • LogP ≤ 5 2.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nnc2n1N=C(c1ccc(Cl)cc1)[C@@H](CC(=O)O)S2
InChI 
InChI=1S/C13H11ClN4O2S/c1-7-15-16-13-18(7)17-12(10(21-13)6-11(19)20)8-2-4-9(14)5-3-8/h2-5,10H,6H2,1H3,(H,19,20)/t10-/m1/s1
InChIKey 
YKIQXIVXPNWCPV-SNVBAGLBSA-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)