Ligand profile

ZINC6864822

Virtual-screening candidate from ZINC.

Bound to: KP13_00709 — Tryptophanyl-tRNA synthetase

Via homolog UniProt Q9PIB4 Formula C₁₂H₁₄N₂O₂
Tanimoto 0.76
Mol. weight 218.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6864822
UniProt (similar protein)
Q9PIB4
Tanimoto
0.757
Target protein
KP13_00709

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.26 Da
LogP (Crippen) 1.51
H-bond donors 3
H-bond acceptors 2
TPSA 79.11 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₁₂H₁₄N₂O₂

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 79.1
  • −1 ≤ LogP ≤ 5 1.51
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 1.51
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 79.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@H](CCc1c[nH]c2ccccc12)C(=O)O
InChI 
InChI=1S/C12H14N2O2/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11/h1-4,7,10,14H,5-6,13H2,(H,15,16)/t10-/m1/s1
InChIKey 
ADJZXDVMJPTFKT-SNVBAGLBSA-N

Provenance

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

Method
LigQ nearest_k
Query
TRP
Homolog
Q9PIB4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00709.

PDB 8

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)