Ligand profile

CHEMBL4443578

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03600 — putative oxidoreductase

Via homolog UniProt P14061 Formula C₂₃H₁₂F₅NO₄S₂
pchembl 8.64 ~2.3 nM
Mol. weight 525.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4443578
UniProt (similar protein)
P14061
pchembl
8.640 (~2.3 nM)
Target protein
KP13_03600

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.48 Da
LogP (Crippen) 5.85
H-bond donors 2
H-bond acceptors 5
TPSA 83.47 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.00
Formula C₂₃H₁₂F₅NO₄S₂

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 83.5
  • −1 ≤ LogP ≤ 5 5.85
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 525.5
  • LogP ≤ 5 5.85
  • 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(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChI 
InChI=1S/C23H12F5NO4S2/c24-12-2-4-13(5-3-12)35(32,33)29-17-9-11(1-6-15(17)25)18-7-8-19(34-18)22(30)14-10-16(26)21(28)23(31)20(14)27/h1-10,29,31H
InChIKey 
RQMAUPCLMFOUQF-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)