Ligand profile

CHEMBL605592

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P41252 Formula C₁₈H₂₅N₇O₇S
pchembl 7.41 ~38.9 nM
Mol. weight 483.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL605592
UniProt (similar protein)
P41252
pchembl
7.410 (~38.9 nM)
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.51 Da
LogP (Crippen) -2.24
H-bond donors 5
H-bond acceptors 13
TPSA 217.80 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.56
Formula C₁₈H₂₅N₇O₇S

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 217.8
  • −1 ≤ LogP ≤ 5 -2.24
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.5
  • LogP ≤ 5 -2.24
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 217.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#Cc1nc(N)c2ncn(C3O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](O)[C@H]3O)c2n1
InChI 
InChI=1S/C18H25N7O7S/c1-4-8(3)11(19)17(28)24-33(29,30)31-6-9-13(26)14(27)18(32-9)25-7-21-12-15(20)22-10(5-2)23-16(12)25/h2,7-9,11,13-14,18,26-27H,4,6,19H2,1,3H3,(H,24,28)(H2,20,22,23)/t8-,9+,11-,13+,14+,18?/m0/s1
InChIKey 
SSGGLIACHXJUIJ-HFCNYBATSA-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

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_RS00355.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 33

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)