Ligand profile

ZINC12877196

Virtual-screening candidate from ZINC.

Bound to: KP13_04673 — phenylalanyl-tRNA synthetase alpha subunit

Via homolog UniProt Q9I0A3 Formula C₁₅H₁₅ClN₂O₄S₂
Tanimoto 0.82
Mol. weight 386.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12877196
UniProt (similar protein)
Q9I0A3
Tanimoto
0.821
Target protein
KP13_04673

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.88 Da
LogP (Crippen) 2.29
H-bond donors 1
H-bond acceptors 6
TPSA 85.36 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.33
Formula C₁₅H₁₅ClN₂O₄S₂

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 85.4
  • −1 ≤ LogP ≤ 5 2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 386.9
  • LogP ≤ 5 2.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@H]1CCS(=O)(=O)C1)c1csc(COc2ccc(Cl)cc2)n1
InChI 
InChI=1S/C15H15ClN2O4S2/c16-10-1-3-12(4-2-10)22-7-14-18-13(8-23-14)15(19)17-11-5-6-24(20,21)9-11/h1-4,8,11H,5-7,9H2,(H,17,19)/t11-/m0/s1
InChIKey 
NVUXYHPKKOEBHJ-NSHDSACASA-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)