Ligand profile

ZINC100654638

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₇H₃₂N₂O₄
Tanimoto 0.58
Mol. weight 328.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100654638
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 328.45 Da
LogP (Crippen) 2.74
H-bond donors 3
H-bond acceptors 3
TPSA 109.49 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.82
Formula C₁₇H₃₂N₂O₄

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 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.5
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 109.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O
InChI 
InChI=1S/C17H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23)/t14-/m1/s1
InChIKey 
USMCNVFGYLZLGM-CQSZACIVSA-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)