Ligand profile

ZINC60184027

Virtual-screening candidate from ZINC.

Bound to: KP13_02425 — 30S ribosomal protein S16

Via homolog UniProt Q5SJH3 Formula C₁₇H₃₃N₃O₁₁
Tanimoto 0.79
Mol. weight 455.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC60184027
UniProt (similar protein)
Q5SJH3
Tanimoto
0.786
Target protein
KP13_02425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.46 Da
LogP (Crippen) -6.62
H-bond donors 10
H-bond acceptors 14
TPSA 256.59 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 31
Fraction sp³ C 1.00
Formula C₁₇H₃₃N₃O₁₁

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 256.6
  • −1 ≤ LogP ≤ 5 -6.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 -6.62
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 256.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChI 
InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1
InChIKey 
QTUJBJINYXOXOU-FEIQWUCZSA-N

Provenance

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

Method
LigQ nearest_k
Query
NMY
Homolog
Q5SJH3

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_02425.

PDB 6

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)