Ligand profile

ZINC71769604

Virtual-screening candidate from ZINC.

Bound to: KP13_04182 — putative metallo-beta-lactamase

Via homolog UniProt Q89GW5 Formula C₁₃H₁₂N₄O₅S
Tanimoto 0.68
Mol. weight 336.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71769604
UniProt (similar protein)
Q89GW5
Tanimoto
0.677
Target protein
KP13_04182

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.33 Da
LogP (Crippen) 1.89
H-bond donors 3
H-bond acceptors 5
TPSA 144.43 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₃H₁₂N₄O₅S

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 144.4
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.3
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 144.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChI 
InChI=1S/C13H12N4O5S/c14-23(21,22)12-7-3-10(4-8-12)16-13(18)15-9-1-5-11(6-2-9)17(19)20/h1-8H,(H2,14,21,22)(H2,15,16,18)
InChIKey 
UUZKJPOBWQCXEM-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
4NZ
Homolog
Q89GW5

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_04182.

PDB 5

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)