Ligand profile

ZINC1569725

Virtual-screening candidate from ZINC.

Bound to: KP13_02520 — Lipoprotein nlpD

Via homolog UniProt O33599 Formula C₈H₁₄N₄O₅
Tanimoto 0.55
Mol. weight 246.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1569725
UniProt (similar protein)
O33599
Tanimoto
0.545
Target protein
KP13_02520

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.22 Da
LogP (Crippen) -3.62
H-bond donors 5
H-bond acceptors 5
TPSA 150.62 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₈H₁₄N₄O₅

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 150.6
  • −1 ≤ LogP ≤ 5 -3.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.2
  • LogP ≤ 5 -3.62
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 150.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChI 
InChI=1S/C8H14N4O5/c9-1-5(13)10-2-6(14)11-3-7(15)12-4-8(16)17/h1-4,9H2,(H,10,13)(H,11,14)(H,12,15)(H,16,17)
InChIKey 
QMOQBVOBWVNSNO-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
4SQ
Homolog
O33599

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_02520.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 18

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)