Ligand profile

ZINC6091894

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00335 — tyrosine--tRNA ligase

Via homolog UniProt B4RP13 Formula C₁₈H₂₀N₂O₆
Tanimoto 0.68
Mol. weight 360.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6091894
UniProt (similar protein)
B4RP13
Tanimoto
0.677
Target protein
HT085_RS00335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.37 Da
LogP (Crippen) 0.67
H-bond donors 6
H-bond acceptors 6
TPSA 167.10 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.22
Formula C₁₈H₂₀N₂O₆

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 167.1
  • −1 ≤ LogP ≤ 5 0.67
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 360.4
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 167.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccc(O)c(-c2cc(C[C@@H](N)C(=O)O)ccc2O)c1)C(=O)O
InChI 
InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)/t13-,14-/m1/s1
InChIKey 
OQALFHMKVSJFRR-ZIAGYGMSSA-N

Provenance

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

Method
LigQ sequence
Query
TYR
Homolog
B4RP13

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)