Ligand profile

ZINC37452969

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₂H₂₁N₃O₅
Tanimoto 0.71
Mol. weight 287.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37452969
UniProt (similar protein)
Q9RYA6
Tanimoto
0.706
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.32 Da
LogP (Crippen) -1.02
H-bond donors 4
H-bond acceptors 4
TPSA 138.59 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₂H₂₁N₃O₅

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 138.6
  • −1 ≤ LogP ≤ 5 -1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 -1.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 138.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChI 
InChI=1S/C12H21N3O5/c1-6(2)10(14-7(3)16)11(18)15-8(12(19)20)4-5-9(13)17/h6,8,10H,4-5H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)(H,19,20)/t8-,10+/m0/s1
InChIKey 
HTEOTGNVHISDKN-WCBMZHEXSA-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)