Ligand profile

ZINC57600426

Virtual-screening candidate from ZINC.

Bound to: KP13_04258 — Oxygen-insensitive NADPH nitroreductase

Via homolog UniProt P17117 Formula C₁₀H₁₃N₃O₃
Tanimoto 0.58
Mol. weight 223.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57600426
UniProt (similar protein)
P17117
Tanimoto
0.578
Target protein
KP13_04258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.23 Da
LogP (Crippen) 2.01
H-bond donors 0
H-bond acceptors 5
TPSA 71.88 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₃O₃

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 71.9
  • −1 ≤ LogP ≤ 5 2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 2.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1ccc(/C=N/N2CCCCC2)o1
InChI 
InChI=1S/C10H13N3O3/c14-13(15)10-5-4-9(16-10)8-11-12-6-2-1-3-7-12/h4-5,8H,1-3,6-7H2/b11-8+
InChIKey 
YMRJIFXSPBPQJB-DHZHZOJOSA-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)