Ligand profile

CHEMBL4167692

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00030 — leucine--tRNA ligase

Via homolog UniProt P07813 Formula C₁₇H₂₂N₄O₃S
pchembl 7.66 ~21.9 nM
Mol. weight 362.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4167692
UniProt (similar protein)
P07813
pchembl
7.660 (~21.9 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) 1.63
H-bond donors 2
H-bond acceptors 6
TPSA 115.04 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.35
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 115.0
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.5
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 115.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(-c2cccc(S(=O)(=O)NC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChI 
InChI=1S/C17H22N4O3S/c1-11(2)7-15(18)17(22)21-25(23,24)14-6-4-5-13(9-14)16-8-12(3)19-10-20-16/h4-6,8-11,15H,7,18H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKey 
WFMRGBKBWNOUHS-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)