Ligand profile

ZINC115591837

Virtual-screening candidate from ZINC.

Bound to: VK055_3124 — UDP-N-acetylenolpyruvoylglucosamine reductase

Via homolog UniProt Q9HZM7 Formula C₁₈H₃₉NO₃
Tanimoto 0.64
Mol. weight 317.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC115591837
UniProt (similar protein)
Q9HZM7
Tanimoto
0.636
Target protein
VK055_3124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.51 Da
LogP (Crippen) 2.99
H-bond donors 4
H-bond acceptors 4
TPSA 72.72 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₈H₃₉NO₃

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 72.7
  • −1 ≤ LogP ≤ 5 2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.5
  • LogP ≤ 5 2.99
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 72.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCNC(CO)(CO)CO
InChI 
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-18(15-20,16-21)17-22/h19-22H,2-17H2,1H3
InChIKey 
SYZWXUZKMMZECG-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
B3P
Homolog
Q9HZM7

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_3124.

PDB 4

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

Ligand PDB entry

ZINC 34

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

Compound Similarity (Tanimoto)