Ligand profile

CHEMBL605376

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P41252 Formula C₁₆H₂₄IN₇O₇S
pchembl 7.85 ~14.1 nM
Mol. weight 585.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL605376
UniProt (similar protein)
P41252
pchembl
7.850 (~14.1 nM)
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 585.38 Da
LogP (Crippen) -1.62
H-bond donors 5
H-bond acceptors 13
TPSA 217.80 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.62
Formula C₁₆H₂₄IN₇O₇S

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 -1.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 585.4
  • LogP ≤ 5 -1.62
  • 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 
CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC(n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C16H24IN7O7S/c1-3-6(2)8(18)14(27)23-32(28,29)30-4-7-10(25)11(26)15(31-7)24-5-20-9-12(19)21-16(17)22-13(9)24/h5-8,10-11,15,25-26H,3-4,18H2,1-2H3,(H,23,27)(H2,19,21,22)/t6-,7+,8-,10+,11+,15?/m0/s1
InChIKey 
GBZRPKUAIDSYKA-LLMQLYRVSA-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)