Ligand profile

ZINC96327832

Virtual-screening candidate from ZINC.

Bound to: VK055_4188 — bacterial extracellular solute-binding, 5 Middlefamily protein

Via homolog UniProt Q7VL18 Formula C₁₃H₂₁NO₁₀
Tanimoto 0.75
Mol. weight 351.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96327832
UniProt (similar protein)
Q7VL18
Tanimoto
0.750
Target protein
VK055_4188

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 351.31 Da
LogP (Crippen) -3.30
H-bond donors 6
H-bond acceptors 9
TPSA 182.85 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 24
Fraction sp³ C 0.77
Formula C₁₃H₂₁NO₁₀

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 182.8
  • −1 ≤ LogP ≤ 5 -3.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 351.3
  • LogP ≤ 5 -3.30
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 182.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)COC(C)=O
InChI 
InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13+/m0/s1
InChIKey 
NYWZBRWKDRMPAS-CTAKWSDESA-N

Provenance

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

Method
LigQ nearest_k
Query
SLB
Homolog
Q7VL18

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_4188.

PDB 6

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)