Ligand profile

ZINC4727003

Virtual-screening candidate from ZINC.

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog UniProt W5PUX0 Formula C₁₈H₃₂O₄
Tanimoto 0.81
Mol. weight 312.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4727003
UniProt (similar protein)
W5PUX0
Tanimoto
0.810
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.45 Da
LogP (Crippen) 4.69
H-bond donors 1
H-bond acceptors 3
TPSA 71.44 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.83
Formula C₁₈H₃₂O₄

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 71.4
  • −1 ≤ LogP ≤ 5 4.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 4.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 71.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O
InChI 
InChI=1S/C18H32O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h2-15H2,1H3,(H,21,22)
InChIKey 
XZWUJWRGRUQXOC-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)