Ligand profile

NIA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2069 — purE

Via homolog PDB 2ate UniProt P0AG18 Formula C₈H₁₃N₄O₉P
Mol. weight 340.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
NIA
PDB
2ate
UniProt (similar protein)
P0AG18
Target protein
VK055_2069

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.19 Da
LogP (Crippen) -1.90
H-bond donors 5
H-bond acceptors 10
TPSA 203.43 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₈H₁₃N₄O₉P

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 203.4
  • −1 ≤ LogP ≤ 5 -1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.2
  • LogP ≤ 5 -1.90
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 203.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)[N+](=O)[O-]
InChI 
InChI=1S/C8H13N4O9P/c9-6-7(12(15)16)10-2-11(6)8-5(14)4(13)3(21-8)1-20-22(17,18)19/h2-5,8,13-14H,1,9H2,(H2,17,18,19)/t3-,4-,5-,8-/m1/s1
InChIKey 
YVRCVGZPIYHJLU-AFCXAGJDSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00731

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_2069.

PDB 8

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

Ligand PDB entry

ChEMBL 23

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)