Ligand profile

CHEMBL520096

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₂H₂₅F₄N₃O₃S
pchembl 7.89 ~12.9 nM
Mol. weight 487.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL520096
UniProt (similar protein)
P16232
pchembl
7.890 (~12.9 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.52 Da
LogP (Crippen) 3.31
H-bond donors 1
H-bond acceptors 5
TPSA 64.09 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 33
Fraction sp³ C 0.45
Formula C₂₂H₂₅F₄N₃O₃S

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 64.1
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 487.5
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1
InChI 
InChI=1S/C22H25F4N3O3S/c1-15-13-28(21-6-5-16(23)11-20(21)22(24,25)26)9-10-29(15)33(31,32)19-4-2-3-17(12-19)27-8-7-18(30)14-27/h2-6,11-12,15,18,30H,7-10,13-14H2,1H3/t15-,18?/m1/s1
InChIKey 
UYNLBQQMXURQEN-NNJIEVJOSA-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_04562.

PDB 2

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)