Ligand profile

CHEMBL4439604

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₀H₁₄F₃NO₄S₂
pchembl 8.34 ~4.6 nM
Mol. weight 453.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4439604
UniProt (similar protein)
P14061
pchembl
8.340 (~4.6 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.46 Da
LogP (Crippen) 4.67
H-bond donors 2
H-bond acceptors 5
TPSA 83.47 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.15
Formula C₂₀H₁₄F₃NO₄S₂

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 83.5
  • −1 ≤ LogP ≤ 5 4.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.5
  • LogP ≤ 5 4.67
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)c(F)c(O)c1F
InChI 
InChI=1S/C20H14F3NO4S2/c21-14-9-13(17(22)20(26)18(14)23)19(25)16-7-6-15(29-16)10-2-1-3-11(8-10)24-30(27,28)12-4-5-12/h1-3,6-9,12,24,26H,4-5H2
InChIKey 
SROQLMXCVHODOP-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)