Ligand profile

ZINC15909445

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt H9N289 Formula C₁₂H₁₀N₄O₂
Tanimoto 0.62
Mol. weight 242.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15909445
UniProt (similar protein)
H9N289
Tanimoto
0.622
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.24 Da
LogP (Crippen) 0.41
H-bond donors 1
H-bond acceptors 5
TPSA 72.68 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 18
Fraction sp³ C 0.08
Formula C₁₂H₁₀N₄O₂

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 72.7
  • −1 ≤ LogP ≤ 5 0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.2
  • LogP ≤ 5 0.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 72.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2[nH]cnc2n(-c2ccccc2)c1=O
InChI 
InChI=1S/C12H10N4O2/c1-15-11(17)9-10(14-7-13-9)16(12(15)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
InChIKey 
HCBWJGREGVJNPN-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)