Ligand profile

ZINC5940604

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P45568 Formula C₇H₁₁NO₇P₂
Tanimoto 0.58
Mol. weight 283.11 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5940604
UniProt (similar protein)
P45568
Tanimoto
0.576
Target protein
VK055_2379

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.11 Da
LogP (Crippen) -0.37
H-bond donors 5
H-bond acceptors 4
TPSA 148.18 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.29
Formula C₇H₁₁NO₇P₂

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 148.2
  • −1 ≤ LogP ≤ 5 -0.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.1
  • LogP ≤ 5 -0.37
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 148.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChI 
InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
InChIKey 
XXNASZAYANFLID-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
SYC
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)