Ligand profile

ZINC86002923

Virtual-screening candidate from ZINC.

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog UniProt F2Z6F1 Formula C₁₈H₃₄O₁₁
Tanimoto 1.00
Mol. weight 426.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC86002923
UniProt (similar protein)
F2Z6F1
Tanimoto
1.000
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.46 Da
LogP (Crippen) -2.79
H-bond donors 7
H-bond acceptors 11
TPSA 178.53 Ų
Rotatable bonds 10
Aromatic rings 0 / 2
Heavy atoms 29
Fraction sp³ C 1.00
Formula C₁₈H₃₄O₁₁

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 178.5
  • −1 ≤ LogP ≤ 5 -2.79
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 -2.79
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 178.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C18H34O11/c1-2-3-4-5-6-26-17-15(25)13(23)16(10(8-20)28-17)29-18-14(24)12(22)11(21)9(7-19)27-18/h9-25H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-,15-,16+,17-,18-/m1/s1
InChIKey 
KRYKGRXIHMMFCB-FBNOWUINSA-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)