Ligand profile

ZINC5497290

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P45568 Formula C₁₂H₂₄N₂O₄
Tanimoto 0.60
Mol. weight 260.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5497290
UniProt (similar protein)
P45568
Tanimoto
0.600
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.33 Da
LogP (Crippen) 1.80
H-bond donors 2
H-bond acceptors 4
TPSA 81.08 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 18
Fraction sp³ C 0.83
Formula C₁₂H₂₄N₂O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 81.1
  • −1 ≤ LogP ≤ 5 1.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.3
  • LogP ≤ 5 1.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 81.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(O)C(=O)CCCCCCCCC(=O)N(C)O
InChI 
InChI=1S/C12H24N2O4/c1-13(17)11(15)9-7-5-3-4-6-8-10-12(16)14(2)18/h17-18H,3-10H2,1-2H3
InChIKey 
LWXPCEZBWOUFRC-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL258981
Homolog
P45568

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)