Ligand profile

ZINC5424976

Virtual-screening candidate from ZINC.

Bound to: VK055_5132 — AMP nucleosidase

Via homolog UniProt P0AE12 Formula C₁₁H₁₄N₄O₄S
Tanimoto 0.50
Mol. weight 298.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5424976
UniProt (similar protein)
P0AE12
Tanimoto
0.500
Target protein
VK055_5132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.32 Da
LogP (Crippen) -0.77
H-bond donors 4
H-bond acceptors 8
TPSA 124.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.55
Formula C₁₁H₁₄N₄O₄S

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 124.4
  • −1 ≤ LogP ≤ 5 -0.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 -0.77
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 124.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)n[nH]c12
InChI 
InChI=1S/C11H14N4O4S/c1-20-11-7-5(12-3-13-11)6(14-15-7)10-9(18)8(17)4(2-16)19-10/h3-4,8-10,16-18H,2H2,1H3,(H,14,15)/t4-,8+,9-,10-/m0/s1
InChIKey 
DIQKJLLWWOYCKY-PIBYNTJDSA-N

Provenance

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

Method
LigQ nearest_k
Query
FMP
Homolog
P0AE12

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_5132.

PDB 1

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

Ligand PDB entry

ZINC 30

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

Compound Similarity (Tanimoto)