Ligand profile

ZINC19774718

Virtual-screening candidate from ZINC.

Bound to: VK055_2855 — 3'(2'),5'-bisphosphate nucleotidase

Via homolog UniProt P97697 Formula C₂₆H₃₀N₂O₂
Tanimoto 1.00
Mol. weight 402.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19774718
UniProt (similar protein)
P97697
Tanimoto
1.000
Target protein
VK055_2855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.54 Da
LogP (Crippen) 3.69
H-bond donors 1
H-bond acceptors 3
TPSA 43.78 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.42
Formula C₂₆H₃₀N₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 43.8
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.5
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 43.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(Cc2ccccc2)CC1
InChI 
InChI=1S/C26H30N2O2/c29-25(28-19-17-27(18-20-28)21-23-7-3-1-4-8-23)24-11-9-22(10-12-24)13-16-26(30)14-5-2-6-15-26/h1,3-4,7-12,30H,2,5-6,14-15,17-21H2
InChIKey 
VFYKYEAYIRNZDF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1488834
Homolog
P97697

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_2855.

PDB 4

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

Ligand PDB entry

ChEMBL 100

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)