Ligand profile

ZINC2121521

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₀H₁₃N₃O₅S
Tanimoto 0.55
Mol. weight 287.30 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2121521
UniProt (similar protein)
P07012
Tanimoto
0.550
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 287.30 Da
LogP (Crippen) -0.97
H-bond donors 4
H-bond acceptors 6
TPSA 124.60 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 19
Fraction sp³ C 0.40
Formula C₁₀H₁₃N₃O₅S

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 -0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 287.3
  • LogP ≤ 5 -0.97
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 124.6
PAINS Alert

Matches PAINS filter: ene_six_het_A(483). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CSCC[C@H](NC=C1C(=O)NC(=O)NC1=O)C(=O)O
InChI 
InChI=1S/C10H13N3O5S/c1-19-3-2-6(9(16)17)11-4-5-7(14)12-10(18)13-8(5)15/h4,6,11H,2-3H2,1H3,(H,16,17)(H2,12,13,14,15,18)/t6-/m0/s1
InChIKey 
RHDWQGJAUBACPO-LURJTMIESA-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)