Ligand profile

ZINC31424943

Virtual-screening candidate from ZINC.

Bound to: VK055_1757 — pyridoxal phosphate (PLP) phosphatase

Via homolog UniProt Q72K29 Formula C₁₀H₁₉NO₈
Tanimoto 0.63
Mol. weight 281.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31424943
UniProt (similar protein)
Q72K29
Tanimoto
0.632
Target protein
VK055_1757

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.26 Da
LogP (Crippen) -3.40
H-bond donors 6
H-bond acceptors 8
TPSA 162.70 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.90
Formula C₁₀H₁₉NO₈

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 162.7
  • −1 ≤ LogP ≤ 5 -3.40
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 281.3
  • LogP ≤ 5 -3.40
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 162.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(=O)O
InChI 
InChI=1S/C10H19NO8/c1-3(5(11)9(16)17)18-10-8(15)7(14)6(13)4(2-12)19-10/h3-8,10,12-15H,2,11H2,1H3,(H,16,17)/t3-,4-,5+,6-,7+,8+,10+/m1/s1
InChIKey 
DHIKRLNYEAMDOC-RBCVCIGJSA-N

Provenance

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

Method
LigQ nearest_k
Query
2M8
Homolog
Q72K29

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_1757.

PDB 8

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)