Ligand profile

ZINC216723569

Virtual-screening candidate from ZINC.

Bound to: VK055_2145 — bacterial extracellular solute-binding, 5 Middlefamily protein

Via homolog UniProt O50271 Formula C₁₂H₂₄N₂O₇
Tanimoto 0.68
Mol. weight 308.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216723569
UniProt (similar protein)
O50271
Tanimoto
0.675
Target protein
VK055_2145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 308.33 Da
LogP (Crippen) -3.20
H-bond donors 7
H-bond acceptors 8
TPSA 173.34 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.83
Formula C₁₂H₂₄N₂O₇

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 173.3
  • −1 ≤ LogP ≤ 5 -3.20
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 308.3
  • LogP ≤ 5 -3.20
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 173.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCCC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChI 
InChI=1S/C12H24N2O7/c13-4-2-1-3-7(12(20)21)14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1
InChIKey 
CBRUZJAJTKPLHF-AYHFEMFVSA-N

Provenance

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

Method
LigQ nearest_k
Query
N72
Homolog
O50271

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_2145.

PDB 3

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

Ligand PDB entry

ZINC 5

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

Compound Similarity (Tanimoto)