Ligand profile

ZINC2156

Virtual-screening candidate from ZINC.

Bound to: KP13_04258 — Oxygen-insensitive NADPH nitroreductase

Via homolog UniProt P17117 Formula C₈H₈N₄O₃S
Tanimoto 0.59
Mol. weight 240.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2156
UniProt (similar protein)
P17117
Tanimoto
0.592
Target protein
KP13_04258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.24 Da
LogP (Crippen) 0.71
H-bond donors 1
H-bond acceptors 5
TPSA 83.91 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₈H₈N₄O₃S

Drug-likeness

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

Permeability proxy High

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 83.9
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(/C=N/N2CCNC2=S)o1
InChI 
InChI=1S/C8H8N4O3S/c13-12(14)7-2-1-6(15-7)5-10-11-4-3-9-8(11)16/h1-2,5H,3-4H2,(H,9,16)/b10-5+
InChIKey 
KXXGBELYAHLJHU-BJMVGYQFSA-N

Provenance

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

Method
LigQ nearest_k
Query
U6Z
Homolog
P17117

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04258.

PDB 2

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

Ligand PDB entry

ChEMBL 5

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)