Ligand profile

CHEMBL3946835

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₂₁H₂₄Cl₂N₂O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 455.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3946835
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.41 Da
LogP (Crippen) 3.86
H-bond donors 1
H-bond acceptors 5
TPSA 72.63 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.43
Formula C₂₁H₂₄Cl₂N₂O₃S

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 72.6
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.4
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCC[C@@H](N)C2)cc1
InChI 
InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-6-4-15(5-7-16)28-21-18-9-13(22)10-19(23)17(18)11-20(21)25-8-2-3-14(24)12-25/h4-7,9-10,14,20-21H,2-3,8,11-12,24H2,1H3/t14-,20+,21+/m1/s1
InChIKey 
WZEJGUBYBYUIAF-OREJSRFESA-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
PF00999

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_04775.

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)