Ligand profile

ZINC38192472

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog UniProt Q84BQ9 Formula C₁₅H₂₃N₇O₅
Tanimoto 1.00
Mol. weight 381.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38192472
UniProt (similar protein)
Q84BQ9
Tanimoto
1.000
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.39 Da
LogP (Crippen) -2.06
H-bond donors 6
H-bond acceptors 11
TPSA 208.65 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.60
Formula C₁₅H₂₃N₇O₅

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 208.6
  • −1 ≤ LogP ≤ 5 -2.06
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 381.4
  • LogP ≤ 5 -2.06
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 208.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7+,8+,10+,11+,14+/m0/s1
InChIKey 
LMXOHSDXUQEUSF-QAOIKSKESA-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)