Ligand profile

ZINC1666747

Virtual-screening candidate from ZINC.

Bound to: KP13_04463 — Putative ABC transporter periplasmic-binding protein

Via homolog UniProt P31133 Formula C₁₃H₂₉N₃
Tanimoto 0.58
Mol. weight 227.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1666747
UniProt (similar protein)
P31133
Tanimoto
0.583
Target protein
KP13_04463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 227.40 Da
LogP (Crippen) 3.39
H-bond donors 3
H-bond acceptors 1
TPSA 61.90 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.92
Formula C₁₃H₂₉N₃

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 61.9
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 227.4
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 61.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCNC(=N)N
InChI 
InChI=1S/C13H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h2-12H2,1H3,(H4,14,15,16)
InChIKey 
HILAYQUKKYWPJW-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
AG2
Homolog
P31133

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_04463.

PDB 11

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)