Ligand profile

NLQ

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

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog PDB 1xpy UniProt Q9RYA6 Formula C₇H₁₂N₂O₄
Mol. weight 188.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NLQ
PDB
1xpy
UniProt (similar protein)
Q9RYA6
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 188.18 Da
LogP (Crippen) -1.16
H-bond donors 3
H-bond acceptors 3
TPSA 109.49 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.57
Formula C₇H₁₂N₂O₄

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 109.5
  • −1 ≤ LogP ≤ 5 -1.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 188.2
  • LogP ≤ 5 -1.16
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 109.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI 
InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/t5-/m0/s1
InChIKey 
KSMRODHGGIIXDV-YFKPBYRVSA-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
PF02746' 'PF13378

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_0608.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)