Ligand profile

ZINC13212557

Virtual-screening candidate from ZINC.

Bound to: KP13_05231 — HpxD

Via homolog UniProt H9N289 Formula C₁₁H₁₆N₄O₂
Tanimoto 0.65
Mol. weight 236.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13212557
UniProt (similar protein)
H9N289
Tanimoto
0.647
Target protein
KP13_05231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.27 Da
LogP (Crippen) 0.23
H-bond donors 0
H-bond acceptors 6
TPSA 61.82 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.55
Formula C₁₁H₁₆N₄O₂

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 61.8
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.3
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(=O)n(C)c(=O)c2c1ncn2C
InChI 
InChI=1S/C11H16N4O2/c1-4-5-6-15-9-8(13(2)7-12-9)10(16)14(3)11(15)17/h7H,4-6H2,1-3H3
InChIKey 
LDYDPOMEZGHKTD-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
CFF
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)