Ligand profile

ZINC4722316

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P0ACC7 Formula C₁₇H₁₈BrNO₃S
Tanimoto 0.64
Mol. weight 396.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4722316
UniProt (similar protein)
P0ACC7
Tanimoto
0.643
Target protein
VK055_3340

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.31 Da
LogP (Crippen) 3.91
H-bond donors 0
H-bond acceptors 3
TPSA 46.61 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.29
Formula C₁₇H₁₈BrNO₃S

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 46.6
  • −1 ≤ LogP ≤ 5 3.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.3
  • LogP ≤ 5 3.91
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(C)c(Br)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C
InChI 
InChI=1S/C17H18BrNO3S/c1-11-8-16(22-3)17(10-14(11)18)23(20,21)19-12(2)9-13-6-4-5-7-15(13)19/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKey 
MZWJWRMESNQRRO-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
R82
Homolog
P0ACC7

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 12

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 49

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

Compound Similarity (Tanimoto)