Ligand profile

ZINC1575290

Virtual-screening candidate from ZINC.

Bound to: VK055_3231 — ppc

Via homolog UniProt P00864 Formula C₈H₁₂N₂O₇
Tanimoto 0.56
Mol. weight 248.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1575290
UniProt (similar protein)
P00864
Tanimoto
0.560
Target protein
VK055_3231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.19 Da
LogP (Crippen) -2.17
H-bond donors 5
H-bond acceptors 5
TPSA 167.02 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.50
Formula C₈H₁₂N₂O₇

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 -2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.2
  • LogP ≤ 5 -2.17
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 167.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O
InChI 
InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)/t3-,4+/m0/s1
InChIKey 
FRYULLIZUDQONW-IUYQGCFVSA-N

Provenance

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

Method
LigQ sequence
Query
ASP
Homolog
P00864

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_3231.

PDB 4

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)