Ligand profile

ZINC4783630

Virtual-screening candidate from ZINC.

Bound to: VK055_4143 — glycine cleavage system H protein

Via homolog UniProt P16048 Formula C₁₈H₃₄O₆
Tanimoto 0.50
Mol. weight 346.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4783630
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 346.46 Da
LogP (Crippen) 3.34
H-bond donors 4
H-bond acceptors 4
TPSA 115.06 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.89
Formula C₁₈H₃₄O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 115.1
  • −1 ≤ LogP ≤ 5 3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.5
  • LogP ≤ 5 3.34
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 115.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)O
InChI 
InChI=1S/C18H34O6/c19-15(11-7-3-1-5-9-13-17(21)22)16(20)12-8-4-2-6-10-14-18(23)24/h15-16,19-20H,1-14H2,(H,21,22)(H,23,24)/t15-,16+
InChIKey 
NQBSWIGTUPEPIH-IYBDPMFKSA-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)