Ligand profile

ZINC36182715

Virtual-screening candidate from ZINC.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₈H₁₄N₄O₃S₂
Tanimoto 0.61
Mol. weight 278.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36182715
UniProt (similar protein)
Q8G2R2
Tanimoto
0.605
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 278.36 Da
LogP (Crippen) 0.53
H-bond donors 1
H-bond acceptors 6
TPSA 92.26 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.62
Formula C₈H₁₄N₄O₃S₂

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 92.3
  • −1 ≤ LogP ≤ 5 0.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 278.4
  • LogP ≤ 5 0.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)S(=O)(=O)c1nnc(NC(C)=O)s1
InChI 
InChI=1S/C8H14N4O3S2/c1-4-12(5-2)17(14,15)8-11-10-7(16-8)9-6(3)13/h4-5H2,1-3H3,(H,9,10,13)
InChIKey 
JFLOTQQUIPBTEU-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
AZM
Homolog
Q8G2R2

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_5044.

PDB 3

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

Ligand PDB entry

ChEMBL 28

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)