Ligand profile

ZINC5133869

Virtual-screening candidate from ZINC.

Bound to: KP13_01828 — Ferrichrome-iron receptor

Via homolog UniProt Q9I116 Formula C₁₈H₃₂N₄O₆
Tanimoto 0.72
Mol. weight 400.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5133869
UniProt (similar protein)
Q9I116
Tanimoto
0.722
Target protein
KP13_01828

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 400.48 Da
LogP (Crippen) 0.57
H-bond donors 4
H-bond acceptors 6
TPSA 139.28 Ų
Rotatable bonds 0
Aromatic rings 0 / 1
Heavy atoms 28
Fraction sp³ C 0.78
Formula C₁₈H₃₂N₄O₆

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 139.3
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 400.5
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 139.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1
InChI 
InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)
InChIKey 
GTADQMQBQBOJIO-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
6L0
Homolog
Q9I116

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_01828.

PDB 6

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)