Ligand profile

CHEMBL3695083

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P13866 Formula C₃₁H₂₉F₃N₄O₄
pchembl 8.51 ~3.1 nM
Mol. weight 578.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3695083
UniProt (similar protein)
P13866
pchembl
8.510 (~3.1 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 578.59 Da
LogP (Crippen) 5.66
H-bond donors 2
H-bond acceptors 6
TPSA 94.48 Ų
Rotatable bonds 10
Aromatic rings 4 / 5
Heavy atoms 42
Fraction sp³ C 0.26
Formula C₃₁H₂₉F₃N₄O₄

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 94.5
  • −1 ≤ LogP ≤ 5 5.66
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 578.6
  • LogP ≤ 5 5.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 94.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCc3ccccc3)c2)c1)C(F)(F)F
InChI 
InChI=1S/C31H29F3N4O4/c1-20(31(32,33)34)41-19-22-9-5-10-23(13-22)27-16-28(36-30(40)24-14-29(39)35-17-24)37-38(27)25-11-6-12-26(15-25)42-18-21-7-3-2-4-8-21/h2-13,15-16,20,24H,14,17-19H2,1H3,(H,35,39)(H,36,37,40)/t20-,24+/m1/s1
InChIKey 
GSMSDIGKRSQLQL-YKSBVNFPSA-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
265923
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)