Ligand profile

ZINC968328

Virtual-screening candidate from ZINC.

Bound to: KP13_32254 — glycerol uptake facilitator protein

Via homolog UniProt P41181 Formula C₁₈H₁₉N₃O₃S
Tanimoto 1.00
Mol. weight 357.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC968328
UniProt (similar protein)
P41181
Tanimoto
1.000
Target protein
KP13_32254

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 357.44 Da
LogP (Crippen) 2.49
H-bond donors 1
H-bond acceptors 6
TPSA 71.53 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.28
Formula C₁₈H₁₉N₃O₃S

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 71.5
  • −1 ≤ LogP ≤ 5 2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 357.4
  • LogP ≤ 5 2.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 71.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChI 
InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1
InChIKey 
YASAKCUCGLMORW-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL121
Homolog
P41181

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_32254.

PDB 2

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

Ligand PDB entry

ChEMBL 11

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)