Ligand profile

ZINC6506146

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00335 — tyrosine--tRNA ligase

Via homolog UniProt B4RP13 Formula C₁₁H₁₃NO₄
Tanimoto 0.69
Mol. weight 223.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6506146
UniProt (similar protein)
B4RP13
Tanimoto
0.690
Target protein
HT085_RS00335

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.23 Da
LogP (Crippen) 0.27
H-bond donors 3
H-bond acceptors 3
TPSA 100.62 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.27
Formula C₁₁H₁₃NO₄

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 100.6
  • −1 ≤ LogP ≤ 5 0.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.2
  • LogP ≤ 5 0.27
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 100.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](Cc1ccc(CC(=O)O)cc1)C(=O)O
InChI 
InChI=1S/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKey 
LJHYWUVYIKCPGU-SECBINFHSA-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)