Ligand profile

ZINC4155299

Virtual-screening candidate from ZINC.

Bound to: VK055_2379 — 1-deoxy-D-xylulose 5-phosphate reductoisomerase

Via homolog UniProt Q8DBF5 Formula C₈H₁₆N₄O₃
Tanimoto 0.58
Mol. weight 216.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4155299
UniProt (similar protein)
Q8DBF5
Tanimoto
0.583
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.24 Da
LogP (Crippen) -1.37
H-bond donors 4
H-bond acceptors 3
TPSA 130.80 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.62
Formula C₈H₁₆N₄O₃

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 130.8
  • −1 ≤ LogP ≤ 5 -1.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 -1.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 130.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O
InChI 
InChI=1S/C8H16N4O3/c1-5(13)12-8(10)11-4-2-3-6(9)7(14)15/h6H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12,13)/t6-/m1/s1
InChIKey 
IHBIRUKKKZVHQW-ZCFIWIBFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
ARG
Homolog
Q8DBF5

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_2379.

PDB 7

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

Ligand PDB entry

ChEMBL 42

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)