Ligand profile

ZINC4028557

Virtual-screening candidate from ZINC.

Bound to: KP13_00750 — 50S ribosomal protein L4

Via homolog UniProt Q5SHN9 Formula C₁₀H₁₄N₂O₆
Tanimoto 0.68
Mol. weight 258.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4028557
UniProt (similar protein)
Q5SHN9
Tanimoto
0.681
Target protein
KP13_00750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 258.23 Da
LogP (Crippen) -2.54
H-bond donors 4
H-bond acceptors 7
TPSA 124.78 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.60
Formula C₁₀H₁₄N₂O₆

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 124.8
  • −1 ≤ LogP ≤ 5 -2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 258.2
  • LogP ≤ 5 -2.54
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 124.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
InChI 
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,9-/m1/s1
InChIKey 
DWRXFEITVBNRMK-JVZYCSMKSA-N

Provenance

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

Method
LigQ nearest_k
Query
5MU
Homolog
Q5SHN9

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 7

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)