Ligand profile

ZINC138655031

Virtual-screening candidate from ZINC.

Bound to: VK055_0496 — transcriptional regulator slyA

Via homolog UniProt P9WME9 Formula C₇H₈N₂O₄S
Tanimoto 0.62
Mol. weight 216.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC138655031
UniProt (similar protein)
P9WME9
Tanimoto
0.621
Target protein
VK055_0496

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 216.22 Da
LogP (Crippen) -0.39
H-bond donors 3
H-bond acceptors 4
TPSA 123.48 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₇H₈N₂O₄S

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 123.5
  • −1 ≤ LogP ≤ 5 -0.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 216.2
  • LogP ≤ 5 -0.39
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 123.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(C(=O)O)c(S(N)(=O)=O)c1
InChI 
InChI=1S/C7H8N2O4S/c8-4-1-2-5(7(10)11)6(3-4)14(9,12)13/h1-3H,8H2,(H,10,11)(H2,9,12,13)
InChIKey 
ZWOGFBHWPOKBTG-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
BHA
Homolog
P9WME9

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_0496.

PDB 3

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)