Ligand profile

CHEMBL2041379

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03720 — putative oxidoreductase

Via homolog UniProt P51658 Formula C₂₄H₁₈F₃NO₄S
Mol. weight 473.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2041379
UniProt (similar protein)
P51658
Target protein
KP13_03720

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.47 Da
LogP (Crippen) 5.89
H-bond donors 3
H-bond acceptors 4
TPSA 86.63 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.08
Formula C₂₄H₁₈F₃NO₄S

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 86.6
  • −1 ≤ LogP ≤ 5 5.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 473.5
  • LogP ≤ 5 5.89
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(CC(F)(F)F)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChI 
InChI=1S/C24H18F3NO4S/c25-24(26,27)14-33(31,32)28-19-5-1-4-18(12-19)23-21-9-7-16(11-17(21)8-10-22(23)30)15-3-2-6-20(29)13-15/h1-13,28-30H,14H2
InChIKey 
RGAHPIOAYBBRAZ-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
Activity
Active
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)