Ligand profile

ZINC1425989

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q14397 Formula C₂₁H₁₉NO₄S
Tanimoto 0.67
Mol. weight 381.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1425989
UniProt (similar protein)
Q14397
Tanimoto
0.673
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.45 Da
LogP (Crippen) 3.53
H-bond donors 1
H-bond acceptors 4
TPSA 64.63 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.14
Formula C₂₁H₁₉NO₄S

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 3.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.5
  • LogP ≤ 5 3.53
  • 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)OCCO2
InChI 
InChI=1S/C21H19NO4S/c23-27(24,18-11-12-19-20(15-18)26-14-13-25-19)22-21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,21-22H,13-14H2
InChIKey 
NKUJFIDNNJMLPS-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)