Ligand profile

ANL

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00709 — Tryptophanyl-tRNA synthetase

Via homolog PDB 2ov4 UniProt P00953 Formula C₆H₇N
Mol. weight 93.13 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ANL
PDB
2ov4
UniProt (similar protein)
P00953
Target protein
KP13_00709

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 93.13 Da
LogP (Crippen) 1.27
H-bond donors 1
H-bond acceptors 1
TPSA 26.02 Ų
Rotatable bonds 0
Aromatic rings 1 / 1
Heavy atoms 7
Fraction sp³ C 0.00
Formula C₆H₇N

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 26.0
  • −1 ≤ LogP ≤ 5 1.27
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 93.1
  • LogP ≤ 5 1.27
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 26.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)N
InChI 
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChIKey 
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00579

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 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)