Ligand profile

ZINC2569918

Virtual-screening candidate from ZINC.

Bound to: VK055_0486 — ribonuclease T

Via homolog UniProt P30014 Formula C₇H₃F₂NO₄
Tanimoto 0.51
Mol. weight 203.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2569918
UniProt (similar protein)
P30014
Tanimoto
0.514
Target protein
VK055_0486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.10 Da
LogP (Crippen) 1.57
H-bond donors 1
H-bond acceptors 3
TPSA 80.44 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₇H₃F₂NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 80.4
  • −1 ≤ LogP ≤ 5 1.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.1
  • LogP ≤ 5 1.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChI 
InChI=1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
InChIKey 
HGGRAOYTQNFGGN-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)