Ligand profile

CHEMBL4174152

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt P07813 Formula C₂₂H₂₅N₅O₃S
pchembl 7.25 ~56.2 nM
Mol. weight 439.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4174152
UniProt (similar protein)
P07813
pchembl
7.250 (~56.2 nM)
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.54 Da
LogP (Crippen) 2.57
H-bond donors 3
H-bond acceptors 7
TPSA 141.06 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.23
Formula C₂₂H₂₅N₅O₃S

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 141.1
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.5
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 141.1
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)c1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
InChI 
InChI=1S/C22H25N5O3S/c1-14(2)11-18(23)21(28)27-31(29,30)17-10-6-9-16(12-17)20-13-19(25-22(24)26-20)15-7-4-3-5-8-15/h3-10,12-14,18H,11,23H2,1-2H3,(H,27,28)(H2,24,25,26)/t18-/m0/s1
InChIKey 
FDKDOHYGEOEKBT-SFHVURJKSA-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
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)