Ligand profile

CHEMBL5745421

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02483 — Sodium/solute symporter (SSS) family protein

Via homolog UniProt P13866 Formula C₂₂H₂₆O₇S
pchembl 8.59 ~2.6 nM
Mol. weight 434.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5745421
UniProt (similar protein)
P13866
pchembl
8.590 (~2.6 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.51 Da
LogP (Crippen) 1.29
H-bond donors 5
H-bond acceptors 8
TPSA 119.61 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.45
Formula C₂₂H₂₆O₇S

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 119.6
  • −1 ≤ LogP ≤ 5 1.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 434.5
  • LogP ≤ 5 1.29
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)OCCO2
InChI 
InChI=1S/C22H26O7S/c1-11-6-15(24)14(22-21(27)20(26)19(25)18(10-23)30-22)9-13(11)7-12-2-3-16-17(8-12)29-5-4-28-16/h2-3,6,8-9,18-27H,4-5,7,10H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKey 
YPMZPLLIBZDQHJ-BDHVOXNPSA-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
804316
Binding sites
PF00474

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_02483.

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)