Ligand profile

ZINC5106290

Virtual-screening candidate from ZINC.

Bound to: VK055_4090 — non-canonical purine NTP pyrophosphatase, RdgB/HAM1 family

Via homolog UniProt Q9WY06 Formula C₁₀H₁₁FN₄O₄
Tanimoto 0.71
Mol. weight 270.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5106290
UniProt (similar protein)
Q9WY06
Tanimoto
0.706
Target protein
VK055_4090

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.22 Da
LogP (Crippen) -1.29
H-bond donors 3
H-bond acceptors 7
TPSA 113.26 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.50
Formula C₁₀H₁₁FN₄O₄

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 113.3
  • −1 ≤ LogP ≤ 5 -1.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.2
  • LogP ≤ 5 -1.29
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CF)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C10H11FN4O4/c11-1-4-6(16)7(17)10(19-4)15-3-14-5-8(15)12-2-13-9(5)18/h2-4,6-7,10,16-17H,1H2,(H,12,13,18)/t4-,6+,7+,10+/m0/s1
InChIKey 
BCNVEAWSQQQYFF-HGOUYRHRSA-N

Provenance

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

Method
LigQ nearest_k
Query
IMP
Homolog
Q9WY06

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_4090.

PDB 3

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)