Ligand profile

LZS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3340 — UDP-N-acetylglucosamine diphosphorylase/glucosamine-1-phosphate N-acetyltransferase

Via homolog PDB 2w0w UniProt P43889 Formula C₂₇H₃₂F₃N₅O₅S
Mol. weight 595.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LZS
PDB
2w0w
UniProt (similar protein)
P43889
Target protein
VK055_3340

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 595.64 Da
LogP (Crippen) 4.11
H-bond donors 1
H-bond acceptors 9
TPSA 115.65 Ų
Rotatable bonds 10
Aromatic rings 3 / 5
Heavy atoms 41
Fraction sp³ C 0.52
Formula C₂₇H₃₂F₃N₅O₅S

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 115.7
  • −1 ≤ LogP ≤ 5 4.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 595.6
  • LogP ≤ 5 4.11
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 115.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CN1C=CC2=C(C1=O)CCN(C2)c3nc4cc(c(cc4c(n3)NS(=O)(=O)CC(F)(F)F)OCC5CC5)OC
InChI 
InChI=1S/C27H32F3N5O5S/c1-16(2)12-34-8-6-18-13-35(9-7-19(18)25(34)36)26-31-21-11-22(39-3)23(40-14-17-4-5-17)10-20(21)24(32-26)33-41(37,38)15-27(28,29)30/h6,8,10-11,16-17H,4-5,7,9,12-15H2,1-3H3,(H,31,32,33)
InChIKey 
HFFZUKFYGADHSF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF12804

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_3340.

PDB 11

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

Ligand PDB entry

ChEMBL 35

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)