Ligand profile

ZINC85475068

Virtual-screening candidate from ZINC.

Bound to: VK055_5027 — mannose-1-phosphate guanylyltransferase/mannose-6-phosphate isomerase

Via homolog UniProt Q9X0C3 Formula C₁₃H₁₉N₅O₆
Tanimoto 0.59
Mol. weight 341.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC85475068
UniProt (similar protein)
Q9X0C3
Tanimoto
0.595
Target protein
VK055_5027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.32 Da
LogP (Crippen) -2.02
H-bond donors 4
H-bond acceptors 10
TPSA 157.74 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.62
Formula C₁₃H₁₉N₅O₆

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 157.7
  • −1 ≤ LogP ≤ 5 -2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.3
  • LogP ≤ 5 -2.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 157.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCO[C@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O
InChI 
InChI=1S/C13H19N5O6/c1-22-2-3-23-9-8(20)6(4-19)24-12(9)18-5-15-7-10(18)16-13(14)17-11(7)21/h5-6,8-9,12,19-20H,2-4H2,1H3,(H3,14,16,17,21)/t6-,8-,9-,12+/m1/s1
InChIKey 
DLLBJSLIKOKFHE-PPSWKLDYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GDD
Homolog
Q9X0C3

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_5027.

PDB 1

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)