Ligand profile

CHEMBL4204314

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt P07813 Formula C₁₇H₂₆N₆O₇S
pchembl 9.18 ~0.7 nM
Mol. weight 458.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4204314
UniProt (similar protein)
P07813
pchembl
9.180 (~0.7 nM)
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.50 Da
LogP (Crippen) -1.62
H-bond donors 5
H-bond acceptors 12
TPSA 204.91 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.59
Formula C₁₇H₂₆N₆O₇S

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 204.9
  • −1 ≤ LogP ≤ 5 -1.62
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 -1.62
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 204.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C17H26N6O7S/c1-8(2)5-9(18)16(26)22-31(27,28)29-6-11-13(24)14(25)17(30-11)23-7-21-12-10(23)3-4-20-15(12)19/h3-4,7-9,11,13-14,17,24-25H,5-6,18H2,1-2H3,(H2,19,20)(H,22,26)/t9-,11+,13+,14+,17+/m0/s1
InChIKey 
SLTGASQMUPNMPQ-JHTGIODLSA-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
PF00133' 'PF09334' 'PF13603

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)