Ligand profile

ZINC4565385

Virtual-screening candidate from ZINC.

Bound to: VK055_0486 — ribonuclease T

Via homolog UniProt P30014 Formula C₁₆H₁₂N₄O₄S
Tanimoto 0.51
Mol. weight 356.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4565385
UniProt (similar protein)
P30014
Tanimoto
0.510
Target protein
VK055_0486

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.36 Da
LogP (Crippen) 3.24
H-bond donors 1
H-bond acceptors 7
TPSA 111.15 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.06
Formula C₁₆H₁₂N₄O₄S

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 111.1
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 111.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(Sc2ccc([N+](=O)[O-])c(C(=O)O)c2)nnc1-c1ccccc1
InChI 
InChI=1S/C16H12N4O4S/c1-19-14(10-5-3-2-4-6-10)17-18-16(19)25-11-7-8-13(20(23)24)12(9-11)15(21)22/h2-9H,1H3,(H,21,22)
InChIKey 
KPJJCESLVXJSBF-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)