Ligand profile

ZINC967470

Virtual-screening candidate from ZINC.

Bound to: VK055_1987 — oxygen-insensitive NAD(P)H nitroreductase

Via homolog UniProt P38489 Formula C₆H₆N₄O₃S
Tanimoto 0.77
Mol. weight 214.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC967470
UniProt (similar protein)
P38489
Tanimoto
0.769
Target protein
VK055_1987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.21 Da
LogP (Crippen) 0.35
H-bond donors 2
H-bond acceptors 5
TPSA 106.69 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₆H₆N₄O₃S

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 106.7
  • −1 ≤ LogP ≤ 5 0.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.2
  • LogP ≤ 5 0.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 106.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1
InChI 
InChI=1S/C6H6N4O3S/c7-6(14)9-8-3-4-1-2-5(13-4)10(11)12/h1-3H,(H3,7,9,14)/b8-3+
InChIKey 
XWUHTDIIQSYUDH-FPYGCLRLSA-N

Provenance

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

Method
LigQ nearest_k
Query
NFZ
Homolog
P38489

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_1987.

PDB 15

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)