Ligand profile

ZINC517765

Virtual-screening candidate from ZINC.

Bound to: VK055_2536 — dihydrodipicolinate reductase

Via homolog UniProt Q8DEM0 Formula C₁₁H₈O₆
Tanimoto 0.64
Mol. weight 236.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC517765
UniProt (similar protein)
Q8DEM0
Tanimoto
0.636
Target protein
VK055_2536

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 236.18 Da
LogP (Crippen) 1.86
H-bond donors 2
H-bond acceptors 4
TPSA 100.88 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.09
Formula C₁₁H₈O₆

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 100.9
  • −1 ≤ LogP ≤ 5 1.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 236.2
  • LogP ≤ 5 1.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(Cc2ccc(C(=O)O)o2)o1
InChI 
InChI=1S/C11H8O6/c12-10(13)8-3-1-6(16-8)5-7-2-4-9(17-7)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey 
UBLUFCRWIXJFEJ-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
7FN
Homolog
Q8DEM0

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_2536.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)