Ligand profile

YSC

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P00956 Formula C₁₈H₂₃N₅O₉S
Mol. weight 485.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
YSC
UniProt (similar protein)
P00956
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.48 Da
LogP (Crippen) -2.90
H-bond donors 6
H-bond acceptors 13
TPSA 229.32 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.39
Formula C₁₈H₂₃N₅O₉S

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 229.3
  • −1 ≤ LogP ≤ 5 -2.90
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 485.5
  • LogP ≤ 5 -2.90
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 229.3
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(=NC3=O)N)O)O)N)O
InChI 
InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
InChIKey 
CKVJPUGSXWTYBR-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

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_RS00355.

PDB 1

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

Ligand PDB entry

ChEMBL 33

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)