Ligand profile

ZINC2522620

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₉H₁₅N₃O₆
Tanimoto 0.59
Mol. weight 261.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2522620
UniProt (similar protein)
Q9RYA6
Tanimoto
0.588
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.23 Da
LogP (Crippen) -2.38
H-bond donors 5
H-bond acceptors 5
TPSA 172.81 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.56
Formula C₉H₁₅N₃O₆

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 172.8
  • −1 ≤ LogP ≤ 5 -2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.2
  • LogP ≤ 5 -2.38
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 172.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChI 
InChI=1S/C9H15N3O6/c10-4(3-7(14)15)8(16)12-5(9(17)18)1-2-6(11)13/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1
InChIKey 
GSMPSRPMQQDRIB-WHFBIAKZSA-N

Provenance

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

Method
LigQ nearest_k
Query
NLQ
Homolog
Q9RYA6

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 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)