Ligand profile

CHEMBL3127343

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt Q14397 Formula C₂₅H₂₄F₆N₂O₃S₂
pchembl 6.00 ~1.0 µM
Mol. weight 578.60 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3127343
UniProt (similar protein)
Q14397
pchembl
6.000 (~1.0 µM)
Target protein
KP13_00117

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 578.60 Da
LogP (Crippen) 5.49
H-bond donors 1
H-bond acceptors 5
TPSA 60.85 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.36
Formula C₂₅H₂₄F₆N₂O₃S₂

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 60.9
  • −1 ≤ LogP ≤ 5 5.49
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 578.6
  • LogP ≤ 5 5.49
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 60.9
PAINS Alert

Matches PAINS filter: anil_di_alk_D(198). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(CC2CN(S(=O)(=O)c3cccs3)CCN2c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChI 
InChI=1S/C25H24F6N2O3S2/c1-17-4-2-5-18(14-17)15-21-16-32(38(35,36)22-6-3-13-37-22)11-12-33(21)20-9-7-19(8-10-20)23(34,24(26,27)28)25(29,30)31/h2-10,13-14,21,34H,11-12,15-16H2,1H3
InChIKey 
UCYRDIDDQQLXJK-UHFFFAOYSA-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)