Ligand profile

ZINC12544692

Virtual-screening candidate from ZINC.

Bound to: VK055_4279 — hypothetical protein

Via homolog UniProt Q94696 Formula C₁₅H₁₄N₄O₃S
Tanimoto 0.67
Mol. weight 330.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12544692
UniProt (similar protein)
Q94696
Tanimoto
0.667
Target protein
VK055_4279

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.37 Da
LogP (Crippen) 2.19
H-bond donors 3
H-bond acceptors 4
TPSA 103.95 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₅H₁₄N₄O₃S

Drug-likeness

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

Permeability proxy Check

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 103.9
  • −1 ≤ LogP ≤ 5 2.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.4
  • LogP ≤ 5 2.19
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 103.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)Nc1ccccc1C(=O)Nc1nc2ccccc2[nH]1
InChI 
InChI=1S/C15H14N4O3S/c1-23(21,22)19-11-7-3-2-6-10(11)14(20)18-15-16-12-8-4-5-9-13(12)17-15/h2-9,19H,1H3,(H2,16,17,18,20)
InChIKey 
RDJXPBBXMPIFTK-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)