Ligand profile

ZINC162840

Virtual-screening candidate from ZINC.

Bound to: VK055_4900 — nudix-type nucleoside diphosphatase, YffH/AdpP family protein

Via homolog UniProt Q9UKK9 Formula C₁₆H₂₂N₂O₃
Tanimoto 0.86
Mol. weight 290.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC162840
UniProt (similar protein)
Q9UKK9
Tanimoto
0.861
Target protein
VK055_4900

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 290.36 Da
LogP (Crippen) 2.14
H-bond donors 0
H-bond acceptors 3
TPSA 53.76 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 21
Fraction sp³ C 0.62
Formula C₁₆H₂₂N₂O₃

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 53.8
  • −1 ≤ LogP ≤ 5 2.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.4
  • LogP ≤ 5 2.14
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 53.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccco1)N1CCN(C(=O)C2CCCCC2)CC1
InChI 
InChI=1S/C16H22N2O3/c19-15(13-5-2-1-3-6-13)17-8-10-18(11-9-17)16(20)14-7-4-12-21-14/h4,7,12-13H,1-3,5-6,8-11H2
InChIKey 
MXMWNCSDLOAIMO-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
JMM
Homolog
Q9UKK9

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_4900.

PDB 54

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

Ligand PDB entry

ChEMBL 5

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)