Ligand profile

ZINC36077011

Virtual-screening candidate from ZINC.

Bound to: VK055_2067 — UDP-2,3-diacylglucosamine hydrolase

Via homolog UniProt A6T5R0 Formula C₁₆H₂₃N₃O₃S
Tanimoto 0.59
Mol. weight 337.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36077011
UniProt (similar protein)
A6T5R0
Tanimoto
0.593
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 337.45 Da
LogP (Crippen) 0.92
H-bond donors 0
H-bond acceptors 4
TPSA 60.93 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.56
Formula C₁₆H₂₃N₃O₃S

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 60.9
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 337.4
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 60.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1
InChI 
InChI=1S/C16H23N3O3S/c1-3-17-8-10-18(11-9-17)23(21,22)15-4-5-16-14(12-15)6-7-19(16)13(2)20/h4-5,12H,3,6-11H2,1-2H3
InChIKey 
OWVOMWURQOFFMC-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
OKV
Homolog
A6T5R0

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_2067.

PDB 2

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)