Ligand profile

ZINC67665217

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P41972 Formula C₂₅H₄₄O₇
Tanimoto 0.80
Mol. weight 456.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC67665217
UniProt (similar protein)
P41972
Tanimoto
0.800
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.62 Da
LogP (Crippen) 3.14
H-bond donors 3
H-bond acceptors 7
TPSA 108.75 Ų
Rotatable bonds 14
Aromatic rings 0 / 2
Heavy atoms 32
Fraction sp³ C 0.88
Formula C₂₅H₄₄O₇

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 108.8
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.6
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 108.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCOC(=O)/C=C(\C)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/C25H44O7/c1-5-6-7-8-9-10-11-30-22(27)13-16(2)12-20-24(29)23(28)19(15-31-20)14-21-25(32-21)17(3)18(4)26/h13,17-21,23-26,28-29H,5-12,14-15H2,1-4H3/b16-13+/t17-,18-,19+,20-,21-,23+,24-,25-/m0/s1
InChIKey 
YZOLMRFMBVPTIE-WTSUBDIQSA-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)