Ligand profile

ZINC1546170

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8DBF5 Formula C₉H₂₀N₄O₂
Tanimoto 0.57
Mol. weight 216.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1546170
UniProt (similar protein)
Q8DBF5
Tanimoto
0.571
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.28 Da
LogP (Crippen) -0.30
H-bond donors 5
H-bond acceptors 3
TPSA 111.23 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.78
Formula C₉H₂₀N₄O₂

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 111.2
  • −1 ≤ LogP ≤ 5 -0.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.3
  • LogP ≤ 5 -0.30
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 111.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=N)NCCC[C@H](N)C(=O)O
InChI 
InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1
InChIKey 
AOMXURITGZJPKB-ZETCQYMHSA-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)