Ligand profile

ZINC100050848

Virtual-screening candidate from ZINC.

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog UniProt F2Z6F1 Formula C₂₀H₄₀O₆
Tanimoto 0.81
Mol. weight 376.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100050848
UniProt (similar protein)
F2Z6F1
Tanimoto
0.811
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.53 Da
LogP (Crippen) 2.50
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 15
Aromatic rings 0 / 1
Heavy atoms 26
Fraction sp³ C 1.00
Formula C₂₀H₄₀O₆

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 99.4
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.5
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C20H40O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-20-19(24)18(23)17(22)16(15-21)26-20/h16-24H,2-15H2,1H3/t16-,17-,18+,19-,20-/m1/s1
InChIKey 
ORUDEUCNYHCHPB-OUUBHVDSSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LMT
Homolog
F2Z6F1

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_00988.

PDB 23

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)