Ligand profile

ZINC44466883

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00335 — tyrosine--tRNA ligase

Via homolog UniProt P83453 Formula C₉H₁₂INO
Tanimoto 0.65
Mol. weight 277.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44466883
UniProt (similar protein)
P83453
Tanimoto
0.654
Target protein
HT085_RS00335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.10 Da
LogP (Crippen) 1.15
H-bond donors 2
H-bond acceptors 2
TPSA 46.25 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.33
Formula C₉H₁₂INO

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 46.2
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.1
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CO)Cc1ccc(I)cc1
InChI 
InChI=1S/C9H12INO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2/t9-/m1/s1
InChIKey 
MPCOBLKNQSOAGC-SECBINFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
TYE
Homolog
P83453

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_RS00335.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 7

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)