Ligand profile

YSU

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt P07813 Formula C₁₈H₂₂N₄O₁₀S
Mol. weight 486.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
YSU
UniProt (similar protein)
P07813
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 486.46 Da
LogP (Crippen) -3.19
H-bond donors 6
H-bond acceptors 12
TPSA 223.27 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.39
Formula C₁₈H₂₂N₄O₁₀S

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 223.3
  • −1 ≤ LogP ≤ 5 -3.19
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 486.5
  • LogP ≤ 5 -3.19
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 223.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)N)O
InChI 
InChI=1S/C18H22N4O10S/c19-11(7-9-1-3-10(23)4-2-9)16(27)21-33(29,30)31-8-12-14(25)15(26)17(32-12)22-6-5-13(24)20-18(22)28/h1-6,11-12,14-15,17,23,25-26H,7-8,19H2,(H,21,27)(H,20,24,28)/t11-,12+,14+,15+,17+/m0/s1
InChIKey 
WEMPOZWVESAOCV-LMWHNAIISA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00133' 'PF09334

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_RS00030.

PDB 21

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 20

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)