Ligand profile

ZINC2113934076

Virtual-screening candidate from ZINC.

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog UniProt W5PUX0 Formula C₁₅H₂₈O₃
Tanimoto 0.85
Mol. weight 256.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2113934076
UniProt (similar protein)
W5PUX0
Tanimoto
0.850
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.39 Da
LogP (Crippen) 4.34
H-bond donors 1
H-bond acceptors 2
TPSA 54.37 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.87
Formula C₁₅H₂₈O₃

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 54.4
  • −1 ≤ LogP ≤ 5 4.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.4
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)CCCCCCCC(=O)O
InChI 
InChI=1S/C15H28O3/c1-2-3-4-8-11-14(16)12-9-6-5-7-10-13-15(17)18/h2-13H2,1H3,(H,17,18)
InChIKey 
OOTKSDXGXNSJHD-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
MYR
Homolog
W5PUX0

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_00989.

PDB 20

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)