Ligand profile

ZINC71613550

Virtual-screening candidate from ZINC.

Bound to: VK055_3167 — diaminopimelate epimerase

Via homolog UniProt Q9LFG2 Formula C₁₀H₁₉NO₄
Tanimoto 0.51
Mol. weight 217.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71613550
UniProt (similar protein)
Q9LFG2
Tanimoto
0.514
Target protein
VK055_3167

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.26 Da
LogP (Crippen) 0.91
H-bond donors 2
H-bond acceptors 4
TPSA 89.62 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.80
Formula C₁₀H₁₉NO₄

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 89.6
  • −1 ≤ LogP ≤ 5 0.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.3
  • LogP ≤ 5 0.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 89.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)OC(=O)CCC[C@@H](N)C(=O)O
InChI 
InChI=1S/C10H19NO4/c1-10(2,3)15-8(12)6-4-5-7(11)9(13)14/h7H,4-6,11H2,1-3H3,(H,13,14)/t7-/m1/s1
InChIKey 
WWSDFHPRIJAESZ-SSDOTTSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
ZDP
Homolog
Q9LFG2

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_3167.

PDB 5

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

Ligand PDB entry

ZINC 36

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

Compound Similarity (Tanimoto)