Ligand profile

ZINC100071599

Virtual-screening candidate from ZINC.

Bound to: KP13_00321 — Nickel-binding periplasmic protein

Via homolog UniProt Q9AL82 Formula C₁₈H₃₅NO₄
Tanimoto 0.57
Mol. weight 329.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100071599
UniProt (similar protein)
Q9AL82
Tanimoto
0.565
Target protein
KP13_00321

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.48 Da
LogP (Crippen) 4.16
H-bond donors 2
H-bond acceptors 3
TPSA 77.84 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.89
Formula C₁₈H₃₅NO₄

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 77.8
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.5
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17(20)21)16-18(22)23/h2-16H2,1H3,(H,20,21)(H,22,23)
InChIKey 
QBMLQEIGUIOGBP-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)