Ligand profile

ZINC2567650

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₁H₂₀N₄O₅
Tanimoto 0.58
Mol. weight 288.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2567650
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 288.30 Da
LogP (Crippen) -2.33
H-bond donors 5
H-bond acceptors 5
TPSA 164.61 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.64
Formula C₁₁H₂₀N₄O₅

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 164.6
  • −1 ≤ LogP ≤ 5 -2.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 -2.33
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 164.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChI 
InChI=1S/C11H20N4O5/c1-5(12)9(17)14-6(2)10(18)15-7(11(19)20)3-4-8(13)16/h5-7H,3-4,12H2,1-2H3,(H2,13,16)(H,14,17)(H,15,18)(H,19,20)/t5-,6-,7-/m0/s1
InChIKey 
BUANFPRKJKJSRR-ACZMJKKPSA-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)