Ligand profile

ZINC100716069

Virtual-screening candidate from ZINC.

Bound to: KP13_01463 — Peptide chain release factor 1

Via homolog UniProt P07012 Formula C₁₂H₁₇NO₆S
Tanimoto 0.54
Mol. weight 303.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100716069
UniProt (similar protein)
P07012
Tanimoto
0.537
Target protein
KP13_01463

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.34 Da
LogP (Crippen) 0.50
H-bond donors 2
H-bond acceptors 7
TPSA 101.93 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.58
Formula C₁₂H₁₇NO₆S

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 101.9
  • −1 ≤ LogP ≤ 5 0.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.3
  • LogP ≤ 5 0.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 101.9
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)OC(C)(C)OC1=O)C(=O)O
InChI 
InChI=1S/C12H17NO6S/c1-12(2)18-10(16)7(11(17)19-12)6-13-8(9(14)15)4-5-20-3/h6,8,13H,4-5H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKey 
JSLACYUFJWGBDY-MRVPVSSYSA-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)