Ligand profile

ZINC8935677

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q14397 Formula C₂₃H₂₃NO₅S
Tanimoto 0.66
Mol. weight 425.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8935677
UniProt (similar protein)
Q14397
Tanimoto
0.661
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.51 Da
LogP (Crippen) 3.92
H-bond donors 1
H-bond acceptors 5
TPSA 73.86 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.22
Formula C₂₃H₂₃NO₅S

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 73.9
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.5
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 73.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccccc2)cc1
InChI 
InChI=1S/C23H23NO5S/c1-27-19-10-8-18(9-11-19)23(17-6-3-2-4-7-17)24-30(25,26)20-12-13-21-22(16-20)29-15-5-14-28-21/h2-4,6-13,16,23-24H,5,14-15H2,1H3/t23-/m0/s1
InChIKey 
INAVBOBNVMFKSI-QHCPKHFHSA-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)