Ligand profile

ZINC5167289

Virtual-screening candidate from ZINC.

Bound to: VK055_0608 — muconate cycloisomerase

Via homolog UniProt Q9RYA6 Formula C₁₂H₂₁N₅O₅
Tanimoto 0.66
Mol. weight 315.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5167289
UniProt (similar protein)
Q9RYA6
Tanimoto
0.656
Target protein
VK055_0608

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 315.33 Da
LogP (Crippen) -3.01
H-bond donors 5
H-bond acceptors 5
TPSA 187.47 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 0.58
Formula C₁₂H₂₁N₅O₅

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 187.5
  • −1 ≤ LogP ≤ 5 -3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 315.3
  • LogP ≤ 5 -3.01
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 187.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChI 
InChI=1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/t7-,8-/m0/s1
InChIKey 
KLQXKYZBJWERSF-YUMQZZPRSA-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)