Ligand profile

ZINC95921230

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00220 — 50S ribosomal protein L11 methyltransferase

Via homolog UniProt Q84BQ9 Formula C₁₈H₂₉N₇O₅
Tanimoto 0.73
Mol. weight 423.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95921230
UniProt (similar protein)
Q84BQ9
Tanimoto
0.726
Target protein
HT085_RS00220

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.47 Da
LogP (Crippen) -1.02
H-bond donors 6
H-bond acceptors 11
TPSA 194.66 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.67
Formula C₁₈H₂₉N₇O₅

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 194.7
  • −1 ≤ LogP ≤ 5 -1.02
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 423.5
  • LogP ≤ 5 -1.02
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 194.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H29N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,21,26-27H,2-6,19H2,1H3,(H,28,29)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
InChIKey 
ZDIZXAAADLAUDS-GTAFEMJLSA-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)