Ligand profile

ZINC19845080

Virtual-screening candidate from ZINC.

Bound to: VK055_0486 — ribonuclease T

Via homolog UniProt P30014 Formula C₁₃H₁₅N₃O₅
Tanimoto 0.52
Mol. weight 293.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19845080
UniProt (similar protein)
P30014
Tanimoto
0.524
Target protein
VK055_0486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.28 Da
LogP (Crippen) 0.96
H-bond donors 1
H-bond acceptors 5
TPSA 103.99 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.38
Formula C₁₃H₁₅N₃O₅

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 104.0
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.3
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 104.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C(=O)O)c2)CC1
InChI 
InChI=1S/C13H15N3O5/c1-9(17)14-4-6-15(7-5-14)10-2-3-12(16(20)21)11(8-10)13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKey 
ZVBGFFVYGKZDDF-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)