Ligand profile

CHEMBL426998

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₃₂H₄₃N₂O₃S⁺
pchembl 8.12 ~7.6 nM
Mol. weight 535.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL426998
UniProt (similar protein)
Q12908
pchembl
8.120 (~7.6 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.77 Da
LogP (Crippen) 5.74
H-bond donors 1
H-bond acceptors 4
TPSA 61.49 Ų
Rotatable bonds 10
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.47
Formula C₃₂H₄₃N₂O₃S⁺

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 61.5
  • −1 ≤ LogP ≤ 5 5.74
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 535.8
  • LogP ≤ 5 5.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 61.5
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](c2cccc(C[n+]3ccccc3)c2)[C@H]1O
InChI 
InChI=1S/C32H43N2O3S/c1-5-7-17-32(18-8-6-2)24-38(36,37)29-16-15-27(33(3)4)22-28(29)30(31(32)35)26-14-12-13-25(21-26)23-34-19-10-9-11-20-34/h9-16,19-22,30-31,35H,5-8,17-18,23-24H2,1-4H3/q+1/t30-,31-/m1/s1
InChIKey 
RIKIZALCOLNTKH-FIRIVFDPSA-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)