Ligand profile

ZINC4902960

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A6T5R0 Formula C₂₀H₂₃N₃O₃S
Tanimoto 0.75
Mol. weight 385.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4902960
UniProt (similar protein)
A6T5R0
Tanimoto
0.745
Target protein
VK055_2067

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.49 Da
LogP (Crippen) 2.11
H-bond donors 0
H-bond acceptors 4
TPSA 60.93 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 27
Fraction sp³ C 0.35
Formula C₂₀H₂₃N₃O₃S

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 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.5
  • LogP ≤ 5 2.11
  • 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 
CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21
InChI 
InChI=1S/C20H23N3O3S/c1-16(24)23-10-9-17-15-19(7-8-20(17)23)27(25,26)22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3
InChIKey 
RDXKCLFGTFBEMI-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)