Ligand profile

ZINC12818736

Virtual-screening candidate from ZINC.

Bound to: KP13_04673 — phenylalanyl-tRNA synthetase alpha subunit

Via homolog UniProt Q9I0A3 Formula C₁₈H₂₂N₂O₂S
Tanimoto 0.75
Mol. weight 330.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12818736
UniProt (similar protein)
Q9I0A3
Tanimoto
0.745
Target protein
KP13_04673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.45 Da
LogP (Crippen) 4.09
H-bond donors 1
H-bond acceptors 4
TPSA 51.22 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₈H₂₂N₂O₂S

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 51.2
  • −1 ≤ LogP ≤ 5 4.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.5
  • LogP ≤ 5 4.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 51.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(OCc2nc(C(=O)NC3CCCCC3)cs2)cc1
InChI 
InChI=1S/C18H22N2O2S/c1-13-7-9-15(10-8-13)22-11-17-20-16(12-23-17)18(21)19-14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,19,21)
InChIKey 
NLBWNJBOPCZEFJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
2U9
Homolog
Q9I0A3

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_04673.

PDB 8

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

Ligand PDB entry

ChEMBL 1

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)