Ligand profile

ZINC8076277

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₂H₂₃N₃O₄S
Tanimoto 0.62
Mol. weight 305.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8076277
UniProt (similar protein)
P07012
Tanimoto
0.625
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.40 Da
LogP (Crippen) -0.45
H-bond donors 4
H-bond acceptors 5
TPSA 121.52 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.75
Formula C₁₂H₂₃N₃O₄S

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 121.5
  • −1 ≤ LogP ≤ 5 -0.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.4
  • LogP ≤ 5 -0.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 121.5
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](CCCCN)C(=O)O
InChI 
InChI=1S/C12H23N3O4S/c1-20-7-5-9(14-8-16)11(17)15-10(12(18)19)4-2-3-6-13/h8-10H,2-7,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)/t9-,10-/m0/s1
InChIKey 
LDDPHDXNAAAIHP-UWVGGRQHSA-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)