Ligand profile

CHEMBL4163140

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt Q2FXH2 Formula C₁₇H₂₁N₃O₃S
pchembl 6.04 ~912.0 nM
Mol. weight 347.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4163140
UniProt (similar protein)
Q2FXH2
pchembl
6.040 (~912.0 nM)
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.44 Da
LogP (Crippen) 1.93
H-bond donors 2
H-bond acceptors 5
TPSA 102.15 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.29
Formula C₁₇H₂₁N₃O₃S

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 102.1
  • −1 ≤ LogP ≤ 5 1.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.4
  • LogP ≤ 5 1.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 102.1
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(-c2ccncc2)c1
InChI 
InChI=1S/C17H21N3O3S/c1-12(2)10-16(18)17(21)20-24(22,23)15-5-3-4-14(11-15)13-6-8-19-9-7-13/h3-9,11-12,16H,10,18H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKey 
FCCWXNXBNGXOKV-INIZCTEOSA-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)