Ligand profile

CHEMBL196243

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₂₆H₃₆FNO₃S
pchembl 8.00 ~10.0 nM
Mol. weight 461.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL196243
UniProt (similar protein)
Q12908
pchembl
8.000 (~10.0 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 461.64 Da
LogP (Crippen) 5.54
H-bond donors 1
H-bond acceptors 4
TPSA 57.61 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.54
Formula C₂₆H₃₆FNO₃S

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 57.6
  • −1 ≤ LogP ≤ 5 5.54
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 461.6
  • LogP ≤ 5 5.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 57.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(F)cc2)[C@H]1O
InChI 
InChI=1S/C26H36FNO3S/c1-5-7-15-26(16-8-6-2)18-32(30,31)23-14-13-21(28(3)4)17-22(23)24(25(26)29)19-9-11-20(27)12-10-19/h9-14,17,24-25,29H,5-8,15-16,18H2,1-4H3/t24-,25-/m1/s1
InChIKey 
FGCHDKDNKUEPFV-JWQCQUIFSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
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 4

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

Ligand PDB entry

ChEMBL 99

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)