Ligand profile

NQM

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_3418 — prpF family protein

Via homolog PDB 6p3h UniProt Q0KJL4 Formula C₇H₆O₇
Mol. weight 202.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NQM
PDB
6p3h
UniProt (similar protein)
Q0KJL4
Target protein
VK055_3418

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.12 Da
LogP (Crippen) -0.87
H-bond donors 3
H-bond acceptors 4
TPSA 128.97 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.14
Formula C₇H₆O₇

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 129.0
  • −1 ≤ LogP ≤ 5 -0.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.1
  • LogP ≤ 5 -0.87
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 129.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O
InChI 
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+
InChIKey 
ODTDYYZJDQGKQT-NSCUHMNNSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF04303

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_3418.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 24

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

Compound Similarity (Tanimoto)