Ligand profile

ZINC4773940

Virtual-screening candidate from ZINC.

Bound to: KP13_04258 — Oxygen-insensitive NADPH nitroreductase

Via homolog UniProt Q8X6S1 Formula C₁₁H₁₂N₄O₅
Tanimoto 0.67
Mol. weight 280.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4773940
UniProt (similar protein)
Q8X6S1
Tanimoto
0.667
Target protein
KP13_04258

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.24 Da
LogP (Crippen) 1.02
H-bond donors 0
H-bond acceptors 6
TPSA 109.60 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.36
Formula C₁₁H₁₂N₄O₅

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 109.6
  • −1 ≤ LogP ≤ 5 1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.2
  • LogP ≤ 5 1.02
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 109.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)C(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI 
InChI=1S/C11H12N4O5/c1-12(2)11(16)7-5-9(13-3-4-13)10(15(19)20)6-8(7)14(17)18/h5-6H,3-4H2,1-2H3
InChIKey 
JORNJVDPZHKPNJ-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
CB1
Homolog
Q8X6S1

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)