Ligand profile

ZINC7006104

Virtual-screening candidate from ZINC.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₁₉H₂₀ClN₅OS
Tanimoto 0.61
Mol. weight 401.92 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7006104
UniProt (similar protein)
P36969
Tanimoto
0.609
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 401.92 Da
LogP (Crippen) 4.53
H-bond donors 1
H-bond acceptors 6
TPSA 63.05 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.32
Formula C₁₉H₂₀ClN₅OS

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 63.1
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 401.9
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(NC(=O)c2cccn2-c2nnc(N3CCCCC3)s2)cc1Cl
InChI 
InChI=1S/C19H20ClN5OS/c1-13-7-8-14(12-15(13)20)21-17(26)16-6-5-11-25(16)19-23-22-18(27-19)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10H2,1H3,(H,21,26)
InChIKey 
PBVQITPSXCTCRY-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
CHEMBL5619657
Homolog
P36969

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_31955.

PDB 3

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

Ligand PDB entry

ChEMBL 53

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)