Ligand profile

LUJ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00750 — 50S ribosomal protein L4

Via homolog PDB 6o97 UniProt Q5SHN9 Formula C₂₆H₅₁N₅O₁₃
Mol. weight 641.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LUJ
PDB
6o97
UniProt (similar protein)
Q5SHN9
Target protein
KP13_00750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 641.72 Da
LogP (Crippen) -6.81
H-bond donors 12
H-bond acceptors 18
TPSA 327.09 Ų
Rotatable bonds 11
Aromatic rings 0 / 4
Heavy atoms 44
Fraction sp³ C 1.00
Formula C₂₆H₅₁N₅O₁₃

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 327.1
  • −1 ≤ LogP ≤ 5 -6.81
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 641.7
  • LogP ≤ 5 -6.81
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 327.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)N)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N)N)CO
InChI 
InChI=1S/C26H51N5O13/c1-2-3-8-12(6-32)40-24(14(30)16(8)34)42-21-10(29)4-9(28)17(35)23(21)44-26-20(38)22(13(7-33)41-26)43-25-15(31)19(37)18(36)11(5-27)39-25/h8-26,32-38H,2-7,27-31H2,1H3/t8-,9-,10+,11+,12-,13-,14-,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
InChIKey 
GSHRTHLCTXGYPA-RNNXBIGMSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00573

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_00750.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)