Ligand profile

CHEMBL4208126

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00335 — tyrosine--tRNA ligase

Via homolog UniProt P0AGJ9 Formula C₂₀H₂₄N₆O₈S
pchembl 7.52 ~30.2 nM
Mol. weight 508.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4208126
UniProt (similar protein)
P0AGJ9
pchembl
7.520 (~30.2 nM)
Target protein
HT085_RS00335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 508.51 Da
LogP (Crippen) -1.71
H-bond donors 6
H-bond acceptors 13
TPSA 225.14 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.35
Formula C₂₀H₂₄N₆O₈S

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 225.1
  • −1 ≤ LogP ≤ 5 -1.71
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 508.5
  • LogP ≤ 5 -1.71
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 225.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nccc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C20H24N6O8S/c21-12(7-10-1-3-11(27)4-2-10)19(30)25-35(31,32)33-8-14-16(28)17(29)20(34-14)26-9-24-15-13(26)5-6-23-18(15)22/h1-6,9,12,14,16-17,20,27-29H,7-8,21H2,(H2,22,23)(H,25,30)/t12-,14+,16+,17+,20+/m0/s1
InChIKey 
CJOYIJJEWNQLNK-SQIXAUHQSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00579

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_RS00335.

PDB 8

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

Ligand PDB entry

ChEMBL 6

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)