Ligand profile

A6L

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog PDB 6lh0 UniProt A0A380PV03 Formula C₂₁H₄₀O₄
Mol. weight 356.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
A6L
PDB
6lh0
UniProt (similar protein)
A0A380PV03
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.55 Da
LogP (Crippen) 4.92
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 18
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.86
Formula C₂₁H₄₀O₄

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 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.5
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
InChI 
InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
InChIKey 
RZRNAYUHWVFMIP-KTKRTIGZSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01758

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3063.

PDB 3

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

Ligand PDB entry

ChEMBL 100

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)