Ligand profile

ZINC10357944

Virtual-screening candidate from ZINC.

Bound to: VK055_4832 — citrate transporter family protein

Via homolog UniProt Q86YT5 Formula C₁₅H₂₂ClN₃O₃S
Tanimoto 0.70
Mol. weight 359.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC10357944
UniProt (similar protein)
Q86YT5
Tanimoto
0.700
Target protein
VK055_4832

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 359.88 Da
LogP (Crippen) 1.47
H-bond donors 1
H-bond acceptors 3
TPSA 69.72 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.53
Formula C₁₅H₂₂ClN₃O₃S

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 69.7
  • −1 ≤ LogP ≤ 5 1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.9
  • LogP ≤ 5 1.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 69.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1
InChI 
InChI=1S/C15H22ClN3O3S/c1-18(2)23(21,22)19-9-7-13(8-10-19)15(20)17-11-12-3-5-14(16)6-4-12/h3-6,13H,7-11H2,1-2H3,(H,17,20)
InChIKey 
NPUJBLXRKRBPTQ-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_4832.

PDB 6

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

Ligand PDB entry

ChEMBL 26

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)