Ligand profile

ZINC4416412

Virtual-screening candidate from ZINC.

Bound to: VK055_4116 — major Facilitator Superfamily protein

Via homolog UniProt Q7TSF2 Formula C₁₇H₁₃N₃O₁₀S₂
Tanimoto 0.56
Mol. weight 483.44 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4416412
UniProt (similar protein)
Q7TSF2
Tanimoto
0.557
Target protein
VK055_4116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.44 Da
LogP (Crippen) 3.37
H-bond donors 3
H-bond acceptors 10
TPSA 206.06 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.06
Formula C₁₇H₁₃N₃O₁₀S₂

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 206.1
  • −1 ≤ LogP ≤ 5 3.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.4
  • LogP ≤ 5 3.37
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 206.1
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 
COc1cc([N+](=O)[O-])ccc1/N=N/c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1O
InChI 
InChI=1S/C17H13N3O10S2/c1-30-13-7-9(20(22)23)5-6-11(13)18-19-12-8-15(32(27,28)29)10-3-2-4-14(31(24,25)26)16(10)17(12)21/h2-8,21H,1H3,(H,24,25,26)(H,27,28,29)/b19-18+
InChIKey 
LJCLJTFFIGIRAA-VHEBQXMUSA-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)