Ligand profile

ZINC164509468

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt H9N289 Formula C₉H₁₀N₄O₄
Tanimoto 0.61
Mol. weight 238.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC164509468
UniProt (similar protein)
H9N289
Tanimoto
0.605
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.20 Da
LogP (Crippen) -1.10
H-bond donors 2
H-bond acceptors 6
TPSA 109.98 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.33
Formula C₉H₁₀N₄O₄

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 110.0
  • −1 ≤ LogP ≤ 5 -1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 -1.10
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 110.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)n(CCC(=O)O)c(=O)c2[nH]cnc21
InChI 
InChI=1S/C9H10N4O4/c1-12-7-6(10-4-11-7)8(16)13(9(12)17)3-2-5(14)15/h4H,2-3H2,1H3,(H,10,11)(H,14,15)
InChIKey 
POOCYGOJOAWODV-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
TEP
Homolog
H9N289

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_05231.

PDB 8

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)