Ligand profile

ZINC4811653

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q9AL82 Formula C₁₁H₁₉NO₆
Tanimoto 0.59
Mol. weight 261.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4811653
UniProt (similar protein)
Q9AL82
Tanimoto
0.591
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.27 Da
LogP (Crippen) 0.49
H-bond donors 3
H-bond acceptors 4
TPSA 115.14 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.73
Formula C₁₁H₁₉NO₆

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 115.1
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.3
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C11H19NO6/c13-9(14)5-3-1-2-4-6-12(7-10(15)16)8-11(17)18/h1-8H2,(H,13,14)(H,15,16)(H,17,18)
InChIKey 
SNSQVJSPADLUIK-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
EDT
Homolog
Q9AL82

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_00321.

PDB 16

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)