Ligand profile

ZINC13550236

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₇H₂₉N₃O₇S
Tanimoto 0.58
Mol. weight 419.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13550236
UniProt (similar protein)
P07012
Tanimoto
0.581
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 419.50 Da
LogP (Crippen) -0.18
H-bond donors 5
H-bond acceptors 6
TPSA 161.90 Ų
Rotatable bonds 15
Aromatic rings 0 / 0
Heavy atoms 28
Fraction sp³ C 0.71
Formula C₁₇H₂₉N₃O₇S

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 161.9
  • −1 ≤ LogP ≤ 5 -0.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.5
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 161.9
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](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C17H29N3O7S/c1-10(2)8-13(20-15(24)11(18-9-21)6-7-28-3)16(25)19-12(17(26)27)4-5-14(22)23/h9-13H,4-8H2,1-3H3,(H,18,21)(H,19,25)(H,20,24)(H,22,23)(H,26,27)/t11-,12-,13-/m0/s1
InChIKey 
PGMPHASGNWQJQY-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)