Ligand profile

CHEMBL540128

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₃₆H₅₉BrN₂O₅S
pchembl 8.24 ~5.8 nM
Mol. weight 711.85 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL540128
UniProt (similar protein)
Q12908
pchembl
8.240 (~5.8 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 711.85 Da
LogP (Crippen) 3.68
H-bond donors 1
H-bond acceptors 6
TPSA 76.07 Ų
Rotatable bonds 18
Aromatic rings 2 / 3
Heavy atoms 45
Fraction sp³ C 0.67
Formula C₃₆H₅₉BrN₂O₅S

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 76.1
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 711.8
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 76.1
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(OCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChI 
InChI=1S/C36H59N2O5S.BrH/c1-8-13-21-36(22-14-9-2)28-44(40,41)33-20-17-30(37(6)7)27-32(33)34(35(36)39)29-15-18-31(19-16-29)43-26-25-42-24-23-38(10-3,11-4)12-5;/h15-20,27,34-35,39H,8-14,21-26,28H2,1-7H3;1H/q+1;/p-1/t34-,35-;/m1./s1
InChIKey 
WWNPHOGGNREVEK-SWIBWIMJSA-M

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)