Ligand profile

ZINC4545891

Virtual-screening candidate from ZINC.

Bound to: VK055_0721 — putative gamma-glutamyltransferase ywrD

Via homolog UniProt P18956 Formula C₁₀H₁₆N₂O₇
Tanimoto 0.64
Mol. weight 276.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4545891
UniProt (similar protein)
P18956
Tanimoto
0.643
Target protein
VK055_0721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.25 Da
LogP (Crippen) -1.39
H-bond donors 5
H-bond acceptors 5
TPSA 167.02 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.60
Formula C₁₀H₁₆N₂O₇

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 167.0
  • −1 ≤ LogP ≤ 5 -1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.2
  • LogP ≤ 5 -1.39
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 167.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m1/s1
InChIKey 
OWQDWQKWSLFFFR-PHDIDXHHSA-N

Provenance

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

Method
LigQ nearest_k
Query
GGL
Homolog
P18956

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_0721.

PDB 8

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)