Ligand profile

ZINC3872577

Virtual-screening candidate from ZINC.

Bound to: VK055_2591 — purine nucleoside phosphorylase

Via homolog UniProt P0ABP9 Formula C₁₀H₁₂FN₅O₄
Tanimoto 1.00
Mol. weight 285.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3872577
UniProt (similar protein)
P0ABP9
Tanimoto
1.000
Target protein
VK055_2591

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 285.24 Da
LogP (Crippen) -1.84
H-bond donors 4
H-bond acceptors 9
TPSA 139.54 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₂FN₅O₄

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 139.5
  • −1 ≤ LogP ≤ 5 -1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 285.2
  • LogP ≤ 5 -1.84
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 139.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9-/m0/s1
InChIKey 
HBUBKKRHXORPQB-HFXAWCPLSA-N

Provenance

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

Method
LigQ sequence
Query
2FA
Homolog
P0ABP9

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_2591.

PDB 26

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)