Ligand profile

ZINC595364

Virtual-screening candidate from ZINC.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₁₆H₂₀ClN₃O₃S₂
Tanimoto 1.00
Mol. weight 401.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC595364
UniProt (similar protein)
P14061
Tanimoto
1.000
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.94 Da
LogP (Crippen) 3.32
H-bond donors 1
H-bond acceptors 5
TPSA 79.37 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.38
Formula C₁₆H₂₀ClN₃O₃S₂

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 79.4
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.9
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 79.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChI 
InChI=1S/C16H20ClN3O3S2/c1-4-20(5-2)15(21)9-12-10-24-16(18-12)19-25(22,23)14-8-6-7-13(17)11(14)3/h6-8,10H,4-5,9H2,1-3H3,(H,18,19)
InChIKey 
PNFMZAHWOASGJC-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
CHEMBL341324
Homolog
P14061

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_03600.

PDB 13

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)