Ligand profile

CHEMBL208091

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt O34667 Formula C₈H₁₆N₂O₆S
pchembl 6.43 ~371.5 nM
Mol. weight 268.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL208091
UniProt (similar protein)
O34667
pchembl
6.430 (~371.5 nM)
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.29 Da
LogP (Crippen) -2.25
H-bond donors 6
H-bond acceptors 7
TPSA 153.11 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.75
Formula C₈H₁₆N₂O₆S

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 153.1
  • −1 ≤ LogP ≤ 5 -2.25
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 268.3
  • LogP ≤ 5 -2.25
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 153.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChI 
InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5-,6+/m0/s1
InChIKey 
PWFBZASPUNGGAM-HCWXCVPCSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF02664

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_16560.

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)