Ligand profile

ZINC1857533481

Virtual-screening candidate from ZINC.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q9K0A9 Formula C₂₃H₄₀O₆S
Tanimoto 0.79
Mol. weight 444.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857533481
UniProt (similar protein)
Q9K0A9
Tanimoto
0.790
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.63 Da
LogP (Crippen) 2.86
H-bond donors 4
H-bond acceptors 5
TPSA 115.06 Ų
Rotatable bonds 4
Aromatic rings 0 / 4
Heavy atoms 30
Fraction sp³ C 1.00
Formula C₂₃H₄₀O₆S

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 115.1
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3O
InChI 
InChI=1S/C23H40O6S/c1-13(7-9-30(27,28)29)16-4-5-17-21-18(12-20(26)23(16,17)3)22(2)8-6-15(24)10-14(22)11-19(21)25/h13-21,24-26H,4-12H2,1-3H3,(H,27,28,29)/t13-,14+,15-,16-,17-,18-,19+,20+,21-,22-,23+/m0/s1
InChIKey 
IFQRFKVUXUJKEV-LIRXXZQZSA-N

Provenance

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

Method
LigQ nearest_k
Query
TCH
Homolog
Q9K0A9

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)