Ligand profile

ZINC65356644

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₁H₁₉NO₅
Tanimoto 0.57
Mol. weight 245.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65356644
UniProt (similar protein)
Q9RYA6
Tanimoto
0.571
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.27 Da
LogP (Crippen) 0.70
H-bond donors 2
H-bond acceptors 4
TPSA 92.70 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.73
Formula C₁₁H₁₉NO₅

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 92.7
  • −1 ≤ LogP ≤ 5 0.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 0.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)O
InChI 
InChI=1S/C11H19NO5/c1-7(13)12-8(10(15)16)5-6-9(14)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,13)(H,15,16)/t8-/m1/s1
InChIKey 
FALCCLKESWGSNI-MRVPVSSYSA-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)