Ligand profile

ZINC162768

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P97697 Formula C₁₁H₁₆N₂O₂
Tanimoto 1.00
Mol. weight 208.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC162768
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 208.26 Da
LogP (Crippen) 1.43
H-bond donors 1
H-bond acceptors 2
TPSA 49.41 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.64
Formula C₁₁H₁₆N₂O₂

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 49.4
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 49.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCN1C(=O)NC2(CCCCC2)C1=O
InChI 
InChI=1S/C11H16N2O2/c1-2-8-13-9(14)11(12-10(13)15)6-4-3-5-7-11/h2H,1,3-8H2,(H,12,15)
InChIKey 
ZNZNICRHPGQPCX-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
CHEMBL1520640
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)