Ligand profile

CHEMBL555245

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₃₄H₅₅BrN₂O₄S
pchembl 8.15 ~7.1 nM
Mol. weight 667.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL555245
UniProt (similar protein)
Q12908
pchembl
8.150 (~7.1 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 667.80 Da
LogP (Crippen) 3.66
H-bond donors 1
H-bond acceptors 5
TPSA 66.84 Ų
Rotatable bonds 15
Aromatic rings 2 / 3
Heavy atoms 42
Fraction sp³ C 0.65
Formula C₃₄H₅₅BrN₂O₄S

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 3.66
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 667.8
  • LogP ≤ 5 3.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 66.8
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(OCC[N+](CC)(CC)CC)c2)[C@H]1O.[Br-]
InChI 
InChI=1S/C34H55N2O4S.BrH/c1-8-13-20-34(21-14-9-2)26-41(38,39)31-19-18-28(35(6)7)25-30(31)32(33(34)37)27-16-15-17-29(24-27)40-23-22-36(10-3,11-4)12-5;/h15-19,24-25,32-33,37H,8-14,20-23,26H2,1-7H3;1H/q+1;/p-1/t32-,33-;/m1./s1
InChIKey 
BXXFEVXXTXAZCX-ZNBLAKOKSA-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)