Ligand profile

CHEMBL3237991

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q91X44 Formula C₁₉H₂₂N₄O₄S₂
pchembl 6.03 ~933.3 nM
Mol. weight 434.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3237991
UniProt (similar protein)
Q91X44
pchembl
6.030 (~933.3 nM)
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.54 Da
LogP (Crippen) 0.97
H-bond donors 1
H-bond acceptors 7
TPSA 113.67 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.32
Formula C₁₉H₂₂N₄O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 113.7
  • −1 ≤ LogP ≤ 5 0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 0.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 113.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccc(S(C)(=O)=O)cc1
InChI 
InChI=1S/C19H22N4O4S2/c1-3-4-16-14-22(29(26,27)18-9-10-19(20)21-13-18)11-12-23(16)15-5-7-17(8-6-15)28(2,24)25/h5-10,13,16H,11-12,14H2,1-2H3,(H2,20,21)/t16-/m0/s1
InChIKey 
FZXJRCMUZMFHHZ-INIZCTEOSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF20741' 'PF22645

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 59

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)