Ligand profile

CHEMBL4066635

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₁₇H₁₀F₃NO₅S₂
pchembl 8.15 ~7.1 nM
Mol. weight 429.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4066635
UniProt (similar protein)
P14061
pchembl
8.150 (~7.1 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.40 Da
LogP (Crippen) 3.35
H-bond donors 2
H-bond acceptors 6
TPSA 106.69 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₁₇H₁₀F₃NO₅S₂

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 106.7
  • −1 ≤ LogP ≤ 5 3.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.4
  • LogP ≤ 5 3.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1F
InChI 
InChI=1S/C17H10F3NO5S2/c18-9-4-5-10(22)16(20)14(9)17(23)13-7-6-12(27-13)8-2-1-3-11(15(8)19)26-28(21,24)25/h1-7,22H,(H2,21,24,25)
InChIKey 
TXPGZAVTQIRPOT-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
Binding sites
PF00106

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_03600.

PDB 13

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)