Ligand profile

CHEMBL4634177

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00835 — D-xylose-proton symporter

Via homolog UniProt O97467 Formula C₂₆H₂₆N₈O₂
pchembl 7.26 ~55.0 nM
Mol. weight 482.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4634177
UniProt (similar protein)
O97467
pchembl
7.260 (~55.0 nM)
Target protein
KP13_00835

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.55 Da
LogP (Crippen) 4.07
H-bond donors 3
H-bond acceptors 8
TPSA 122.64 Ų
Rotatable bonds 8
Aromatic rings 5 / 5
Heavy atoms 36
Fraction sp³ C 0.19
Formula C₂₆H₂₆N₈O₂

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 4.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.5
  • LogP ≤ 5 4.07
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 122.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cn[nH]c4)cc3)c3cnn(C)c3n2)c1
InChI 
InChI=1S/C26H26N8O2/c1-16(2)30-23(35)15-36-21-6-4-5-18(11-21)24-32-25(22-14-29-34(3)26(22)33-24)31-20-9-7-17(8-10-20)19-12-27-28-13-19/h4-14,16H,15H2,1-3H3,(H,27,28)(H,30,35)(H,31,32,33)
InChIKey 
RCOZVFHWELUVLR-UHFFFAOYSA-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
932001
Binding sites
PF00083

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_00835.

PDB 4

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)