Ligand profile

CHEMBL5864663

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₂₅H₃₀O₈
pchembl 8.74 ~1.8 nM
Mol. weight 458.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5864663
UniProt (similar protein)
P13866
pchembl
8.740 (~1.8 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.51 Da
LogP (Crippen) 1.03
H-bond donors 4
H-bond acceptors 8
TPSA 117.84 Ų
Rotatable bonds 6
Aromatic rings 2 / 5
Heavy atoms 33
Fraction sp³ C 0.52
Formula C₂₅H₃₀O₈

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 117.8
  • −1 ≤ LogP ≤ 5 1.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 1.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 117.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc2c(c1)OCCO2
InChI 
InChI=1S/C25H30O8/c1-2-3-16-5-6-18(25-23(29)21(27)22(28)24(13-26,33-25)14-32-25)12-17(16)10-15-4-7-19-20(11-15)31-9-8-30-19/h4-7,11-12,21-23,26-29H,2-3,8-10,13-14H2,1H3/t21-,22-,23+,24-,25-/m0/s1
InChIKey 
JVLXIHIRMFEGEH-GIDFYXQGSA-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
804318
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)