Ligand profile

ZINC27530468

Virtual-screening candidate from ZINC.

Bound to: KP13_02277 — Protein tas

Via homolog UniProt Q9X265 Formula C₁₉H₂₀N₂O₂S₂
Tanimoto 0.78
Mol. weight 372.52 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC27530468
UniProt (similar protein)
Q9X265
Tanimoto
0.776
Target protein
KP13_02277

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.52 Da
LogP (Crippen) 3.46
H-bond donors 0
H-bond acceptors 4
TPSA 40.62 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.32
Formula C₁₉H₂₀N₂O₂S₂

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 40.6
  • −1 ≤ LogP ≤ 5 3.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 3.46
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 40.6
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N2CCCC2)C1=O
InChI 
InChI=1S/C19H20N2O2S2/c1-14(11-15-7-3-2-4-8-15)12-16-18(23)21(19(24)25-16)13-17(22)20-9-5-6-10-20/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3/b14-11+,16-12+
InChIKey 
SRSWDRLIDMCEFW-MHMBTURYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
EPR
Homolog
Q9X265

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02277.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)