Ligand profile

ZINC3870487

Virtual-screening candidate from ZINC.

Bound to: VK055_1174 — pyrF

Via homolog UniProt P08244 Formula C₉H₁₃N₂O₁₀P
Tanimoto 1.00
Mol. weight 340.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3870487
UniProt (similar protein)
P08244
Tanimoto
1.000
Target protein
VK055_1174

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.18 Da
LogP (Crippen) -2.99
H-bond donors 5
H-bond acceptors 8
TPSA 182.93 Ų
Rotatable bonds 4
Aromatic rings 0 / 2
Heavy atoms 22
Fraction sp³ C 0.67
Formula C₉H₁₃N₂O₁₀P

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 182.9
  • −1 ≤ LogP ≤ 5 -2.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.2
  • LogP ≤ 5 -2.99
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 182.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CC(=O)N([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)C(=O)N1
InChI 
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6+,7-,8-/m0/s1
InChIKey 
AODYJUNLDJOADV-FBXHKNTESA-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)