Ligand profile

ZINC4403326

Virtual-screening candidate from ZINC.

Bound to: VK055_4987 — isomerase/lactonizing enzyme

Via homolog UniProt Q8ZL58 Formula C₇H₁₄O₇
Tanimoto 0.67
Mol. weight 210.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4403326
UniProt (similar protein)
Q8ZL58
Tanimoto
0.667
Target protein
VK055_4987

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.18 Da
LogP (Crippen) -3.10
H-bond donors 6
H-bond acceptors 6
TPSA 138.45 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.86
Formula C₇H₁₄O₇

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 138.4
  • −1 ≤ LogP ≤ 5 -3.10
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 -3.10
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 138.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O
InChI 
InChI=1S/C7H14O7/c1-2(8)3(9)4(10)5(11)6(12)7(13)14/h2-6,8-12H,1H3,(H,13,14)/t2-,3+,4+,5+,6+/m1/s1
InChIKey 
GGWZPCSVNVCONW-URLGYRAOSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
LGT
Homolog
Q8ZL58

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_4987.

PDB 10

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)