Ligand profile

ZINC79460727

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P56690 Formula C₁₀H₁₄N₆O₆S
Tanimoto 0.57
Mol. weight 346.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC79460727
UniProt (similar protein)
P56690
Tanimoto
0.567
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.33 Da
LogP (Crippen) -2.75
H-bond donors 4
H-bond acceptors 11
TPSA 188.70 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.50
Formula C₁₀H₁₄N₆O₆S

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 188.7
  • −1 ≤ LogP ≤ 5 -2.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 346.3
  • LogP ≤ 5 -2.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 188.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C10H14N6O6S/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H2,12,19,20)/t4-,6+,7-,10-/m1/s1
InChIKey 
GNZLUJQJDPRUTD-GAWUUDPSSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILA
Homolog
P56690

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)