Ligand profile

ZINC2516173

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₅H₂₀N₂O₄S
Tanimoto 0.60
Mol. weight 324.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2516173
UniProt (similar protein)
P07012
Tanimoto
0.595
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.40 Da
LogP (Crippen) 0.67
H-bond donors 3
H-bond acceptors 4
TPSA 95.50 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.40
Formula C₁₅H₂₀N₂O₄S

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 95.5
  • −1 ≤ LogP ≤ 5 0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.4
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 95.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-,13-/m0/s1
InChIKey 
VZQJQFGSAAGNSI-STQMWFEESA-N

Provenance

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

Method
LigQ nearest_k
Query
FME
Homolog
P07012

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_01463.

PDB 1

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)