Ligand profile

ZINC13151697

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UKK9 Formula C₁₀H₁₃N₅
Tanimoto 0.90
Mol. weight 203.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13151697
UniProt (similar protein)
Q9UKK9
Tanimoto
0.897
Target protein
VK055_4900

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.25 Da
LogP (Crippen) 1.34
H-bond donors 1
H-bond acceptors 4
TPSA 57.70 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 15
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅

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 57.7
  • −1 ≤ LogP ≤ 5 1.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 1.34
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 57.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(N2CCCCC2)c2nc[nH]c2n1
InChI 
InChI=1S/C10H13N5/c1-2-4-15(5-3-1)10-8-9(12-6-11-8)13-7-14-10/h6-7H,1-5H2,(H,11,12,13,14)
InChIKey 
OXCZAXJFRBPQRP-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
K1D
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)