Ligand profile

ZINC6144072

Virtual-screening candidate from ZINC.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₁₉H₁₈N₄O₃S₃
Tanimoto 0.64
Mol. weight 446.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6144072
UniProt (similar protein)
Q9FBC5
Tanimoto
0.642
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.58 Da
LogP (Crippen) 4.09
H-bond donors 2
H-bond acceptors 7
TPSA 104.81 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.21
Formula C₁₉H₁₈N₄O₃S₃

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 104.8
  • −1 ≤ LogP ≤ 5 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.6
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 104.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc2nc(NC(=O)CCCSc3nc4ccccc4[nH]3)sc2c1
InChI 
InChI=1S/C19H18N4O3S3/c1-29(25,26)12-8-9-15-16(11-12)28-19(22-15)23-17(24)7-4-10-27-18-20-13-5-2-3-6-14(13)21-18/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,21)(H,22,23,24)
InChIKey 
XGRNUIGKJANRQM-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
CHEMBL237837
Homolog
Q9FBC5

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_05517.

PDB 4

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

Ligand PDB entry

ChEMBL 15

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)