Ligand profile

ZINC4810950

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UKK9 Formula C₁₅H₂₀N₂O₃
Tanimoto 0.89
Mol. weight 276.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4810950
UniProt (similar protein)
Q9UKK9
Tanimoto
0.886
Target protein
VK055_4900

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 276.34 Da
LogP (Crippen) 1.75
H-bond donors 0
H-bond acceptors 3
TPSA 53.76 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 20
Fraction sp³ C 0.60
Formula C₁₅H₂₀N₂O₃

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 1.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 276.3
  • LogP ≤ 5 1.75
  • 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)C2CCCC2)CC1
InChI 
InChI=1S/C15H20N2O3/c18-14(12-4-1-2-5-12)16-7-9-17(10-8-16)15(19)13-6-3-11-20-13/h3,6,11-12H,1-2,4-5,7-10H2
InChIKey 
VWADBVXMEWJFAT-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)