Ligand profile

ZINC44713478

Virtual-screening candidate from ZINC.

Bound to: VK055_4143 — glycine cleavage system H protein

Via homolog UniProt P16048 Formula C₁₄H₂₈O₄
Tanimoto 0.50
Mol. weight 260.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44713478
UniProt (similar protein)
P16048
Tanimoto
0.500
Target protein
VK055_4143

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.37 Da
LogP (Crippen) 3.06
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.93
Formula C₁₄H₂₈O₄

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 77.8
  • −1 ≤ LogP ≤ 5 3.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.4
  • LogP ≤ 5 3.06
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCCCCCCC(O)O
InChI 
InChI=1S/C14H28O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h13,15-16H,1-12H2,(H,17,18)
InChIKey 
DGLNVMIIQZPHER-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
RED
Homolog
P16048

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_4143.

PDB 3

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)