Ligand profile

ZINC104122301

Virtual-screening candidate from ZINC.

Bound to: VK055_3730 — argD

Via homolog UniProt P40732 Formula C₁₂H₆N₈O₁₂
Tanimoto 0.64
Mol. weight 454.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104122301
UniProt (similar protein)
P40732
Tanimoto
0.640
Target protein
VK055_3730

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.22 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 14
TPSA 282.90 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.00
Formula C₁₂H₆N₈O₁₂

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 282.9
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 454.2
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 282.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[N+]([O-])c1cc([N+](=O)[O-])c(NNc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChI 
InChI=1S/C12H6N8O12/c21-15(22)5-1-7(17(25)26)11(8(2-5)18(27)28)13-14-12-9(19(29)30)3-6(16(23)24)4-10(12)20(31)32/h1-4,13-14H
InChIKey 
MBDNFKYTGJTTQI-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
TNF
Homolog
P40732

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_3730.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)