Ligand profile

ZINC72434130

Virtual-screening candidate from ZINC.

Bound to: VK055_3836 — na+ symporter family protein

Via homolog UniProt Q86YT5 Formula C₂₄H₃₁ClN₄O₃S
Tanimoto 0.68
Mol. weight 491.06 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72434130
UniProt (similar protein)
Q86YT5
Tanimoto
0.679
Target protein
VK055_3836

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.06 Da
LogP (Crippen) 2.81
H-bond donors 1
H-bond acceptors 5
TPSA 72.96 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.46
Formula C₂₄H₃₁ClN₄O₃S

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 73.0
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 491.1
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 73.0
PAINS Alert

Matches PAINS filter: anil_di_alk_E(186). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cc2)CC1
InChI 
InChI=1S/C24H31ClN4O3S/c1-27-14-16-28(17-15-27)22-6-2-19(3-7-22)18-26-24(30)20-10-12-29(13-11-20)33(31,32)23-8-4-21(25)5-9-23/h2-9,20H,10-18H2,1H3,(H,26,30)
InChIKey 
OUPLMUGPZRHDLJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5723572
Homolog
Q86YT5

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_3836.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 27

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)