Ligand profile

ZINC64875601

Virtual-screening candidate from ZINC.

Bound to: VK055_4301 — threonine-phosphate decarboxylase

Via homolog UniProt P06986 Formula C₉H₁₆N₄O₂
Tanimoto 0.50
Mol. weight 212.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC64875601
UniProt (similar protein)
P06986
Tanimoto
0.500
Target protein
VK055_4301

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.25 Da
LogP (Crippen) -0.96
H-bond donors 3
H-bond acceptors 4
TPSA 93.03 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.56
Formula C₉H₁₆N₄O₂

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 93.0
  • −1 ≤ LogP ≤ 5 -0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 -0.96
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNC(=O)[C@H](N)Cc1c[nH]cn1
InChI 
InChI=1S/C9H16N4O2/c1-15-3-2-12-9(14)8(10)4-7-5-11-6-13-7/h5-6,8H,2-4,10H2,1H3,(H,11,13)(H,12,14)/t8-/m1/s1
InChIKey 
DQUKGIGEMKLTSM-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
HSA
Homolog
P06986

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_4301.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 28

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)