Ligand profile

ZINC16385345

Virtual-screening candidate from ZINC.

Bound to: VK055_0486 — ribonuclease T

Via homolog UniProt P30014 Formula C₇H₄N₄O₄
Tanimoto 0.52
Mol. weight 208.13 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16385345
UniProt (similar protein)
P30014
Tanimoto
0.525
Target protein
VK055_0486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.13 Da
LogP (Crippen) 2.23
H-bond donors 1
H-bond acceptors 4
TPSA 129.20 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₇H₄N₄O₄

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 129.2
  • −1 ≤ LogP ≤ 5 2.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.1
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 129.2
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 
[N-]=[N+]=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChI 
InChI=1S/C7H4N4O4/c8-10-9-4-1-2-6(11(14)15)5(3-4)7(12)13/h1-3H,(H,12,13)
InChIKey 
XVNIQNMKRQNEKR-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
CHEMBL395814
Homolog
P30014

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_0486.

ChEMBL 2

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)