Ligand profile

ZINC5439333

Virtual-screening candidate from ZINC.

Bound to: VK055_1174 — pyrF

Via homolog UniProt P08244 Formula C₉H₁₂N₂O₇
Tanimoto 0.67
Mol. weight 260.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5439333
UniProt (similar protein)
P08244
Tanimoto
0.667
Target protein
VK055_1174

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.20 Da
LogP (Crippen) -3.11
H-bond donors 4
H-bond acceptors 7
TPSA 136.40 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 0.67
Formula C₉H₁₂N₂O₇

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 136.4
  • −1 ≤ LogP ≤ 5 -3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.2
  • LogP ≤ 5 -3.11
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 136.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CC(=O)N([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChI 
InChI=1S/C9H12N2O7/c12-2-3-6(15)7(16)8(18-3)11-5(14)1-4(13)10-9(11)17/h3,6-8,12,15-16H,1-2H2,(H,10,13,17)/t3-,6+,7+,8+/m0/s1
InChIKey 
ORKMJGCPXNATJL-UBUIYCMKSA-N

Provenance

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

Method
LigQ nearest_k
Query
BMQ
Homolog
P08244

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_1174.

PDB 3

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)