Ligand profile

CHEMBL555024

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₃₈H₆₃BrN₂O₆S
pchembl 8.52 ~3.0 nM
Mol. weight 755.90 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL555024
UniProt (similar protein)
Q12908
pchembl
8.520 (~3.0 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 755.90 Da
LogP (Crippen) 3.69
H-bond donors 1
H-bond acceptors 7
TPSA 85.30 Ų
Rotatable bonds 21
Aromatic rings 2 / 3
Heavy atoms 48
Fraction sp³ C 0.68
Formula C₃₈H₆₃BrN₂O₆S

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 85.3
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 755.9
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 85.3
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(OCCOCCOCC[N+](CC)(CC)CC)cc2)[C@H]1O.[Br-]
InChI 
InChI=1S/C38H63N2O6S.BrH/c1-8-13-21-38(22-14-9-2)30-47(42,43)35-20-17-32(39(6)7)29-34(35)36(37(38)41)31-15-18-33(19-16-31)46-28-27-45-26-25-44-24-23-40(10-3,11-4)12-5;/h15-20,29,36-37,41H,8-14,21-28,30H2,1-7H3;1H/q+1;/p-1/t36-,37-;/m1./s1
InChIKey 
KMPWJEFMGWCYCP-OBKOODKPSA-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)