Ligand profile

CHEMBL4073540

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₃₃H₄₅N₃O₆S
pchembl 8.96 ~1.1 nM
Mol. weight 611.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4073540
UniProt (similar protein)
P13866
pchembl
8.960 (~1.1 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 611.81 Da
LogP (Crippen) 2.17
H-bond donors 4
H-bond acceptors 8
TPSA 122.57 Ų
Rotatable bonds 10
Aromatic rings 2 / 5
Heavy atoms 43
Fraction sp³ C 0.58
Formula C₃₃H₄₅N₃O₆S

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 122.6
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 611.8
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 122.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(=O)N5CCN(C)CC5)CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C33H45N3O6S/c1-21-7-12-24(30-28(39)27(38)29(40)31(42-30)43-3)20-25(21)19-23-10-8-22(9-11-23)5-4-6-26(37)34-33(13-14-33)32(41)36-17-15-35(2)16-18-36/h7-12,20,27-31,38-40H,4-6,13-19H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31-/m1/s1
InChIKey 
QDVUVZOYCHIIBM-ZOROSQJXSA-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
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)