Ligand profile

CHEMBL593446

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt O34667 Formula C₉H₁₇NO₆S
pchembl 6.37 ~426.6 nM
Mol. weight 267.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL593446
UniProt (similar protein)
O34667
pchembl
6.370 (~426.6 nM)
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.30 Da
LogP (Crippen) -2.04
H-bond donors 5
H-bond acceptors 7
TPSA 133.24 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.89
Formula C₉H₁₇NO₆S

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 133.2
  • −1 ≤ LogP ≤ 5 -2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.3
  • LogP ≤ 5 -2.04
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 133.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O
InChI 
InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1
InChIKey 
IQFWYNFDWRYSRA-BLELIYKESA-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)