Ligand profile

ZINC77286434

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₅H₂₈N₂O₄
Tanimoto 0.58
Mol. weight 300.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77286434
UniProt (similar protein)
Q9RYA6
Tanimoto
0.583
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.40 Da
LogP (Crippen) 1.96
H-bond donors 3
H-bond acceptors 3
TPSA 109.49 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.80
Formula C₁₅H₂₈N₂O₄

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 1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 1.96
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 109.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O
InChI 
InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKey 
MZUBOXLGCNTCGH-LBPRGKRZSA-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)