Ligand profile

ZINC2502850

Virtual-screening candidate from ZINC.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₁₈H₁₉N₃O₂S₂
Tanimoto 0.77
Mol. weight 373.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2502850
UniProt (similar protein)
P49327
Tanimoto
0.771
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.50 Da
LogP (Crippen) 3.90
H-bond donors 0
H-bond acceptors 5
TPSA 63.16 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.22
Formula C₁₈H₁₉N₃O₂S₂

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 63.2
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.5
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)S(=O)(=O)c1ccc(-c2csc(-c3cccnc3)n2)cc1
InChI 
InChI=1S/C18H19N3O2S2/c1-3-21(4-2)25(22,23)16-9-7-14(8-10-16)17-13-24-18(20-17)15-6-5-11-19-12-15/h5-13H,3-4H2,1-2H3
InChIKey 
SNNIPWDJBLBPPL-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
CHEMBL1450502
Homolog
P49327

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_1250.

PDB 15

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)