Ligand profile

ZINC8830755

Virtual-screening candidate from ZINC.

Bound to: VK055_1879 — ribonuclease T2 family protein

Via homolog UniProt P21338 Formula C₁₁H₁₅N₅O₅
Tanimoto 0.69
Mol. weight 297.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8830755
UniProt (similar protein)
P21338
Tanimoto
0.692
Target protein
VK055_1879

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.27 Da
LogP (Crippen) -2.03
H-bond donors 4
H-bond acceptors 9
TPSA 148.51 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₅N₅O₅

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 148.5
  • −1 ≤ LogP ≤ 5 -2.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 -2.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 148.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
InChI 
InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7+,10-/m0/s1
InChIKey 
OVYNGSFVYRPRCG-CMEPRQAFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
GPG
Homolog
P21338

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_1879.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)