Ligand profile

ZINC19735959

Virtual-screening candidate from ZINC.

Bound to: VK055_0486 — ribonuclease T

Via homolog UniProt P30014 Formula C₁₃H₁₆N₂O₄
Tanimoto 0.52
Mol. weight 264.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19735959
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 264.28 Da
LogP (Crippen) 2.67
H-bond donors 1
H-bond acceptors 4
TPSA 83.68 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.46
Formula C₁₃H₁₆N₂O₄

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 83.7
  • −1 ≤ LogP ≤ 5 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 264.3
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(N2CCCCCC2)ccc1[N+](=O)[O-]
InChI 
InChI=1S/C13H16N2O4/c16-13(17)11-9-10(5-6-12(11)15(18)19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2,(H,16,17)
InChIKey 
PWQLQASFACMTGY-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)