Ligand profile

ZINC5925089

Virtual-screening candidate from ZINC.

Bound to: VK055_5044 — hisD

Via homolog UniProt Q8G2R2 Formula C₆H₈N₄O₅S₂
Tanimoto 0.61
Mol. weight 280.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5925089
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 280.29 Da
LogP (Crippen) -1.01
H-bond donors 3
H-bond acceptors 7
TPSA 152.34 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₆H₈N₄O₅S₂

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 152.3
  • −1 ≤ LogP ≤ 5 -1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.3
  • LogP ≤ 5 -1.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 152.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
InChI 
InChI=1S/C6H8N4O5S2/c7-17(14,15)6-10-9-5(16-6)8-3(11)1-2-4(12)13/h1-2H2,(H,12,13)(H2,7,14,15)(H,8,9,11)
InChIKey 
VEHPJMWKEUDKJE-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)