Ligand profile

ZINC103785

Virtual-screening candidate from ZINC.

Bound to: KP13_00117 — N-acetylmuramic acid 6-phosphate etherase

Via homolog UniProt Q14397 Formula C₁₅H₁₈N₂O₃S₂
Tanimoto 0.61
Mol. weight 338.45 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC103785
UniProt (similar protein)
Q14397
Tanimoto
0.612
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.45 Da
LogP (Crippen) 2.27
H-bond donors 0
H-bond acceptors 5
TPSA 49.85 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.33
Formula C₁₅H₁₈N₂O₃S₂

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 49.9
  • −1 ≤ LogP ≤ 5 2.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 338.5
  • LogP ≤ 5 2.27
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.9
PAINS Alert

Matches PAINS filter: anil_di_alk_C(246). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChI 
InChI=1S/C15H18N2O3S2/c1-20-14-6-4-13(5-7-14)16-8-10-17(11-9-16)22(18,19)15-3-2-12-21-15/h2-7,12H,8-11H2,1H3
InChIKey 
CTWQTDXATASNGZ-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
2EU
Homolog
Q14397

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_00117.

PDB 17

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

Ligand PDB entry

ChEMBL 60

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)