Ligand profile

ZINC13518175

Virtual-screening candidate from ZINC.

Bound to: KP13_00750 — 50S ribosomal protein L4

Via homolog UniProt Q5SHN9 Formula C₉H₁₂IN₂O₉P
Tanimoto 0.76
Mol. weight 450.08 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13518175
UniProt (similar protein)
Q5SHN9
Tanimoto
0.755
Target protein
KP13_00750

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.08 Da
LogP (Crippen) -2.13
H-bond donors 5
H-bond acceptors 8
TPSA 171.31 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.56
Formula C₉H₁₂IN₂O₉P

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 171.3
  • −1 ≤ LogP ≤ 5 -2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.1
  • LogP ≤ 5 -2.13
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 171.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChI 
InChI=1S/C9H12IN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
InChIKey 
HXJLWCWPONZYNP-UAKXSSHOSA-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)