Ligand profile

CHEMBL4172643

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt Q2FXH2 Formula C₁₇H₂₂N₄O₃S
pchembl 6.19 ~645.7 nM
Mol. weight 362.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4172643
UniProt (similar protein)
Q2FXH2
pchembl
6.190 (~645.7 nM)
Target protein
HT085_RS00030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.46 Da
LogP (Crippen) 1.51
H-bond donors 3
H-bond acceptors 6
TPSA 128.17 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.29
Formula C₁₇H₂₂N₄O₃S

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 128.2
  • −1 ≤ LogP ≤ 5 1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.5
  • LogP ≤ 5 1.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 128.2
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(-c2ccnc(N)c2)c1
InChI 
InChI=1S/C17H22N4O3S/c1-11(2)8-15(18)17(22)21-25(23,24)14-5-3-4-12(9-14)13-6-7-20-16(19)10-13/h3-7,9-11,15H,8,18H2,1-2H3,(H2,19,20)(H,21,22)/t15-/m0/s1
InChIKey 
NBOMIQZITNLNJQ-HNNXBMFYSA-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)