Ligand profile

ZINC29045446

Virtual-screening candidate from ZINC.

Bound to: Q8NG11

Via homolog UniProt P21926 Formula C₂₁H₃₆O₄
Tanimoto 0.89
Mol. weight 352.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC29045446
UniProt (similar protein)
P21926
Tanimoto
0.892
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 352.52 Da
LogP (Crippen) 4.47
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.67
Formula C₂₁H₃₆O₄

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 66.8
  • −1 ≤ LogP ≤ 5 4.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 352.5
  • LogP ≤ 5 4.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO
InChI 
InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,12-13,20,22-23H,2-5,8,11,14-19H2,1H3/b7-6-,10-9-,13-12-/t20-/m0/s1
InChIKey 
XQBHBEXBUZDCRY-FFXVNFNPSA-N

Provenance

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

Method
LigQ domain
Query
OLC
Homolog
P21926

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to Q8NG11.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 20

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)