Ligand profile

ZINC11122900

Virtual-screening candidate from ZINC.

Bound to: VK055_4832 — citrate transporter family protein

Via homolog UniProt Q86YT5 Formula C₂₄H₂₅ClN₂O₄S
Tanimoto 0.68
Mol. weight 472.99 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11122900
UniProt (similar protein)
Q86YT5
Tanimoto
0.684
Target protein
VK055_4832

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.99 Da
LogP (Crippen) 4.22
H-bond donors 1
H-bond acceptors 4
TPSA 75.71 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.29
Formula C₂₄H₂₅ClN₂O₄S

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 75.7
  • −1 ≤ LogP ≤ 5 4.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.0
  • LogP ≤ 5 4.22
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 75.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2c1
InChI 
InChI=1S/C24H25ClN2O4S/c1-31-22-7-4-19-14-17(2-3-20(19)15-22)16-26-24(28)18-10-12-27(13-11-18)32(29,30)23-8-5-21(25)6-9-23/h2-9,14-15,18H,10-13,16H2,1H3,(H,26,28)
InChIKey 
ZTEFFUGELUDKDN-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)