Ligand profile

ZINC7376455

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q14397 Formula C₂₂H₂₁NO₄S
Tanimoto 0.75
Mol. weight 395.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7376455
UniProt (similar protein)
Q14397
Tanimoto
0.750
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.48 Da
LogP (Crippen) 3.92
H-bond donors 1
H-bond acceptors 4
TPSA 64.63 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.18
Formula C₂₂H₂₁NO₄S

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 64.6
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.5
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc2c(c1)OCCCO2
InChI 
InChI=1S/C22H21NO4S/c24-28(25,19-12-13-20-21(16-19)27-15-7-14-26-20)23-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-13,16,22-23H,7,14-15H2
InChIKey 
DPEZVJGBHGQMAS-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
CHEMBL3746823
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)