Ligand profile

CHEMBL4453509

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₂₂H₁₂ClF₃N₂O₄S₂
pchembl 7.36 ~43.7 nM
Mol. weight 524.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4453509
UniProt (similar protein)
P51658
pchembl
7.360 (~43.7 nM)
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.93 Da
LogP (Crippen) 5.62
H-bond donors 2
H-bond acceptors 6
TPSA 96.36 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.00
Formula C₂₂H₁₂ClF₃N₂O₄S₂

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 96.4
  • −1 ≤ LogP ≤ 5 5.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 524.9
  • LogP ≤ 5 5.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 96.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChI 
InChI=1S/C22H12ClF3N2O4S2/c23-18-8-5-13(10-27-18)34(31,32)28-12-3-1-11(2-4-12)16-6-7-17(33-16)21(29)14-9-15(24)20(26)22(30)19(14)25/h1-10,28,30H
InChIKey 
FBJGDDQSQUOPNR-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_03720.

PDB 6

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

Ligand PDB entry

ChEMBL 39

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)