Ligand profile

ZINC1615551

Virtual-screening candidate from ZINC.

Bound to: VK055_3994 — uracil DNA glycosylase superfamily protein

Via homolog UniProt Q13569 Formula C₁₀H₁₀N₄O₆S
Tanimoto 0.59
Mol. weight 314.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1615551
UniProt (similar protein)
Q13569
Tanimoto
0.586
Target protein
VK055_3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.28 Da
LogP (Crippen) -2.45
H-bond donors 4
H-bond acceptors 6
TPSA 165.58 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.20
Formula C₁₀H₁₀N₄O₆S

Drug-likeness

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

Permeability proxy Check

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 165.6
  • −1 ≤ LogP ≤ 5 -2.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 -2.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 165.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]cc(CS(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChI 
InChI=1S/C10H10N4O6S/c15-7-5(1-11-9(17)13-7)3-21(19,20)4-6-2-12-10(18)14-8(6)16/h1-2H,3-4H2,(H2,11,13,15,17)(H2,12,14,16,18)
InChIKey 
URMHILYYFZOYSQ-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
HMU
Homolog
Q13569

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_3994.

PDB 2

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

Ligand PDB entry

ZINC 13

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)