Ligand profile

ZINC15721376

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₂₀H₂₉N₃O₅S₂
Tanimoto 0.58
Mol. weight 455.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15721376
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 455.60 Da
LogP (Crippen) 0.90
H-bond donors 4
H-bond acceptors 6
TPSA 124.60 Ų
Rotatable bonds 15
Aromatic rings 1 / 1
Heavy atoms 30
Fraction sp³ C 0.50
Formula C₂₀H₂₉N₃O₅S₂

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 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.6
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • 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(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChI 
InChI=1S/C20H29N3O5S2/c1-29-10-8-15(21-13-24)18(25)22-16(9-11-30-2)19(26)23-17(20(27)28)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-,16-,17-/m0/s1
InChIKey 
SOWHFLBOUFJUNX-ULQDDVLXSA-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)