Ligand profile

ZINC391654

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P45568 Formula C₁₇H₁₆NO₂P
Tanimoto 0.56
Mol. weight 297.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC391654
UniProt (similar protein)
P45568
Tanimoto
0.564
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.29 Da
LogP (Crippen) 3.98
H-bond donors 0
H-bond acceptors 3
TPSA 39.19 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.12
Formula C₁₇H₁₆NO₂P

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 39.2
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 39.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[P@](=O)(Cc1ccc2ccccc2n1)c1ccccc1
InChI 
InChI=1S/C17H16NO2P/c1-20-21(19,16-8-3-2-4-9-16)13-15-12-11-14-7-5-6-10-17(14)18-15/h2-12H,13H2,1H3/t21-/m1/s1
InChIKey 
FYAPPPRCBRDLFQ-OAQYLSRUSA-N

Provenance

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

Method
LigQ nearest_k
Query
SYE
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)