Ligand profile

ZINC77312672

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P41972 Formula C₂₆H₄₂O₉
Tanimoto 0.73
Mol. weight 498.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77312672
UniProt (similar protein)
P41972
Tanimoto
0.732
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.61 Da
LogP (Crippen) 2.37
H-bond donors 4
H-bond acceptors 8
TPSA 146.05 Ų
Rotatable bonds 15
Aromatic rings 0 / 2
Heavy atoms 35
Fraction sp³ C 0.77
Formula C₂₆H₄₂O₉

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 146.1
  • −1 ≤ LogP ≤ 5 2.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.6
  • LogP ≤ 5 2.37
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 146.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\C(=O)OCCCC/C=C/CCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/b6-4+,16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1
InChIKey 
RJGJFSVDQPCELW-VCXQKUNESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3989715
Homolog
P41972

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)