Ligand profile

ZINC13086462

Virtual-screening candidate from ZINC.

Bound to: VK055_4116 — major Facilitator Superfamily protein

Via homolog UniProt Q7TSF2 Formula C₁₆H₁₃N₃O₇S₂
Tanimoto 0.63
Mol. weight 423.43 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13086462
UniProt (similar protein)
Q7TSF2
Tanimoto
0.635
Target protein
VK055_4116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.43 Da
LogP (Crippen) 3.04
H-bond donors 4
H-bond acceptors 8
TPSA 179.71 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₁₆H₁₃N₃O₇S₂

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 179.7
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.4
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 179.7
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(S(=O)(=O)O)cc(S(=O)(=O)O)c2ccc(/N=N\c3ccccc3)c(O)c12
InChI 
InChI=1S/C16H13N3O7S2/c17-15-13(28(24,25)26)8-12(27(21,22)23)10-6-7-11(16(20)14(10)15)19-18-9-4-2-1-3-5-9/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)/b19-18-
InChIKey 
QLIPBTNLIPOBMV-HNENSFHCSA-N

Provenance

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

Method
LigQ nearest_k
Query
Y0X
Homolog
Q7TSF2

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_4116.

PDB 1

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

Ligand PDB entry

ChEMBL 9

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)