Ligand profile

ZINC4544549

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₆H₂₉N₃O₅S₃
Tanimoto 0.76
Mol. weight 439.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4544549
UniProt (similar protein)
P07012
Tanimoto
0.758
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 439.63 Da
LogP (Crippen) 0.41
H-bond donors 4
H-bond acceptors 7
TPSA 124.60 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 27
Fraction sp³ C 0.75
Formula C₁₆H₂₉N₃O₅S₃

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 124.6
  • −1 ≤ LogP ≤ 5 0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 439.6
  • LogP ≤ 5 0.41
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCSC)NC=O)C(=O)O
InChI 
InChI=1S/C16H29N3O5S3/c1-25-7-4-11(17-10-20)14(21)18-12(5-8-26-2)15(22)19-13(16(23)24)6-9-27-3/h10-13H,4-9H2,1-3H3,(H,17,20)(H,18,21)(H,19,22)(H,23,24)/t11-,12-,13-/m0/s1
InChIKey 
JAGURBYHFCUGLL-AVGNSLFASA-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)