Ligand profile

ZINC247966296

Virtual-screening candidate from ZINC.

Bound to: VK055_3024 — bacterial extracellular solute-binding, 3 familyprotein

Via homolog UniProt A0A1I9GEN8 Formula C₁₂H₂₂N₂O₆
Tanimoto 0.51
Mol. weight 290.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC247966296
UniProt (similar protein)
A0A1I9GEN8
Tanimoto
0.510
Target protein
VK055_3024

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.32 Da
LogP (Crippen) -1.40
H-bond donors 5
H-bond acceptors 5
TPSA 135.96 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.75
Formula C₁₂H₂₂N₂O₆

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 136.0
  • −1 ≤ LogP ≤ 5 -1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.3
  • LogP ≤ 5 -1.40
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 136.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)O)C(=O)O
InChI 
InChI=1S/C12H22N2O6/c1-7(15)10(17)13-6-4-3-5-9(12(19)20)14-11(18)8(2)16/h7-9,15-16H,3-6H2,1-2H3,(H,13,17)(H,14,18)(H,19,20)/t7-,8-,9-/m0/s1
InChIKey 
XIJGQQSWFLAFEL-CIUDSAMLSA-N

Provenance

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

Method
LigQ nearest_k
Query
6X4
Homolog
A0A1I9GEN8

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_3024.

PDB 3

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

Ligand PDB entry

ZINC 48

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

Compound Similarity (Tanimoto)