Ligand profile

ZINC43226807

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P00956 Formula C₂₅H₄₃N₃O₆
Tanimoto 0.55
Mol. weight 481.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43226807
UniProt (similar protein)
P00956
Tanimoto
0.551
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.63 Da
LogP (Crippen) 3.47
H-bond donors 3
H-bond acceptors 9
TPSA 136.90 Ų
Rotatable bonds 17
Aromatic rings 1 / 2
Heavy atoms 34
Fraction sp³ C 0.80
Formula C₂₅H₄₃N₃O₆

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 136.9
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 481.6
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 136.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C25H43N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(29)33-18-19-22(30)23(31)24(34-19)28-17-16-20(26)27-25(28)32/h16-17,19,22-24,30-31H,2-15,18H2,1H3,(H2,26,27,32)/t19-,22-,23-,24+/m0/s1
InChIKey 
SHBAKEKBTCPUFI-ZNEWLNCYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL3265242
Homolog
P00956

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 34

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)