Ligand profile

ZINC5759645

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₅H₂₇N₃O₅S
Tanimoto 0.61
Mol. weight 361.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5759645
UniProt (similar protein)
P07012
Tanimoto
0.610
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.46 Da
LogP (Crippen) -0.03
H-bond donors 4
H-bond acceptors 5
TPSA 124.60 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 24
Fraction sp³ C 0.73
Formula C₁₅H₂₇N₃O₅S

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 -0.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.5
  • LogP ≤ 5 -0.03
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • 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](C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI 
InChI=1S/C15H27N3O5S/c1-9(2)7-12(15(22)23)18-13(20)10(3)17-14(21)11(16-8-19)5-6-24-4/h8-12H,5-7H2,1-4H3,(H,16,19)(H,17,21)(H,18,20)(H,22,23)/t10-,11-,12-/m0/s1
InChIKey 
ZPUCKAJAEIPORH-SRVKXCTJSA-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)