Ligand profile

ZINC14048562

Virtual-screening candidate from ZINC.

Bound to: VK055_4279 — hypothetical protein

Via homolog UniProt Q94696 Formula C₁₃H₁₀N₄OS
Tanimoto 0.66
Mol. weight 270.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14048562
UniProt (similar protein)
Q94696
Tanimoto
0.659
Target protein
VK055_4279

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.32 Da
LogP (Crippen) 2.50
H-bond donors 3
H-bond acceptors 4
TPSA 70.67 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₃H₁₀N₄OS

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 70.7
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 70.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1nc2ccccc2[nH]1)c1cccnc1S
InChI 
InChI=1S/C13H10N4OS/c18-11(8-4-3-7-14-12(8)19)17-13-15-9-5-1-2-6-10(9)16-13/h1-7H,(H,14,19)(H2,15,16,17,18)
InChIKey 
CLGIAKVSPJPOOU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1375740
Homolog
Q94696

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_4279.

PDB 8

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

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)