Ligand profile

ZINC13522378

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog UniProt Q84BQ9 Formula C₁₃H₁₈N₆O₅S
Tanimoto 0.73
Mol. weight 370.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13522378
UniProt (similar protein)
Q84BQ9
Tanimoto
0.732
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.39 Da
LogP (Crippen) -1.83
H-bond donors 5
H-bond acceptors 11
TPSA 182.63 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.54
Formula C₁₃H₁₈N₆O₅S

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 182.6
  • −1 ≤ LogP ≤ 5 -1.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 370.4
  • LogP ≤ 5 -1.83
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 182.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)/t5-,6+,8+,9-,12+/m0/s1
InChIKey 
RVFHZLGRQFCOKV-YONQLSNWSA-N

Provenance

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

Method
LigQ nearest_k
Query
SFG
Homolog
Q84BQ9

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00220.

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)