Ligand profile

CHEMBL481313

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₃H₂₈F₄N₄O₂S
pchembl 7.38 ~41.7 nM
Mol. weight 500.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL481313
UniProt (similar protein)
P16232
pchembl
7.380 (~41.7 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 500.56 Da
LogP (Crippen) 3.50
H-bond donors 0
H-bond acceptors 5
TPSA 47.10 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.48
Formula C₂₃H₂₈F₄N₄O₂S

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 47.1
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 500.6
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 47.1
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(N2CCN(C)CC2)c1
InChI 
InChI=1S/C23H28F4N4O2S/c1-17-16-30(22-7-6-18(24)14-21(22)23(25,26)27)12-13-31(17)34(32,33)20-5-3-4-19(15-20)29-10-8-28(2)9-11-29/h3-7,14-15,17H,8-13,16H2,1-2H3/t17-/m1/s1
InChIKey 
PFQSNLMKOAZFJQ-QGZVFWFLSA-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)