Ligand profile

ZINC24990483

Virtual-screening candidate from ZINC.

Bound to: VK055_4832 — citrate transporter family protein

Via homolog UniProt Q86YT5 Formula C₁₅H₂₀Cl₂N₂O₃S
Tanimoto 0.68
Mol. weight 379.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC24990483
UniProt (similar protein)
Q86YT5
Tanimoto
0.680
Target protein
VK055_4832

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.31 Da
LogP (Crippen) 2.92
H-bond donors 1
H-bond acceptors 3
TPSA 66.48 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.53
Formula C₁₅H₂₀Cl₂N₂O₃S

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 66.5
  • −1 ≤ LogP ≤ 5 2.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.3
  • LogP ≤ 5 2.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1
InChI 
InChI=1S/C15H20Cl2N2O3S/c1-2-5-18-15(20)11-3-6-19(7-4-11)23(21,22)14-9-12(16)8-13(17)10-14/h8-11H,2-7H2,1H3,(H,18,20)
InChIKey 
OVXLXZPCEXOXCM-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)