Ligand profile

ZINC39351856

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00335 — tyrosine--tRNA ligase

Via homolog UniProt B4RP13 Formula C₁₈H₂₀N₂O₄
Tanimoto 0.74
Mol. weight 328.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC39351856
UniProt (similar protein)
B4RP13
Tanimoto
0.741
Target protein
HT085_RS00335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.37 Da
LogP (Crippen) 1.26
H-bond donors 4
H-bond acceptors 4
TPSA 126.64 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₂₀N₂O₄

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 126.6
  • −1 ≤ LogP ≤ 5 1.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.4
  • LogP ≤ 5 1.26
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 126.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O
InChI 
InChI=1S/C18H20N2O4/c19-15(17(21)22)9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-16(20)18(23)24/h1-8,15-16H,9-10,19-20H2,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKey 
SFFJTJAQSFLYFG-HOTGVXAUSA-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)