Ligand profile

ZINC4602229

Virtual-screening candidate from ZINC.

Bound to: KP13_00750 — 50S ribosomal protein L4

Via homolog UniProt Q5SHN9 Formula C₁₁H₁₆N₂O₇
Tanimoto 0.67
Mol. weight 288.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4602229
UniProt (similar protein)
Q5SHN9
Tanimoto
0.667
Target protein
KP13_00750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.26 Da
LogP (Crippen) -3.18
H-bond donors 5
H-bond acceptors 8
TPSA 145.01 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 20
Fraction sp³ C 0.64
Formula C₁₁H₁₆N₂O₇

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 145.0
  • −1 ≤ LogP ≤ 5 -3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.3
  • LogP ≤ 5 -3.18
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 145.0
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](O)[C@H]2O)c(=O)[nH]c1=O
InChI 
InChI=1S/C11H16N2O7/c1-4-2-13(11(19)12-9(4)18)10-8(17)7(16)6(15)5(3-14)20-10/h2,5-8,10,14-17H,3H2,1H3,(H,12,18,19)/t5-,6+,7+,8+,10+/m0/s1
InChIKey 
RMXUFBPORJBBEZ-ONFWAAMOSA-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)