Ligand profile

ZINC3331960

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₇H₁₅NO₄S₂
Tanimoto 0.54
Mol. weight 241.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3331960
UniProt (similar protein)
P07012
Tanimoto
0.543
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.33 Da
LogP (Crippen) 0.13
H-bond donors 2
H-bond acceptors 4
TPSA 83.47 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.86
Formula C₇H₁₅NO₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 83.5
  • −1 ≤ LogP ≤ 5 0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.3
  • LogP ≤ 5 0.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCS(=O)(=O)N[C@H](CCSC)C(=O)O
InChI 
InChI=1S/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKey 
MJTCKHBNYRVDBV-ZCFIWIBFSA-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)