Ligand profile

ZINC4217364

Virtual-screening candidate from ZINC.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₅H₈N₄O₃S₂
Tanimoto 0.69
Mol. weight 236.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4217364
UniProt (similar protein)
Q8G2R2
Tanimoto
0.686
Target protein
VK055_5044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.28 Da
LogP (Crippen) -0.47
H-bond donors 2
H-bond acceptors 6
TPSA 115.04 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.40
Formula C₅H₈N₄O₃S₂

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 115.0
  • −1 ≤ LogP ≤ 5 -0.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 -0.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 115.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChI 
InChI=1S/C5H8N4O3S2/c1-2-3(10)7-4-8-9-5(13-4)14(6,11)12/h2H2,1H3,(H2,6,11,12)(H,7,8,10)
InChIKey 
PCBBBQKRWNGNDW-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)