Ligand profile

CHEMBL595659

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_16560 — S-ribosylhomocysteine lyase

Via homolog UniProt O34667 Formula C₉H₁₆FNO₅S
pchembl 6.16 ~691.8 nM
Mol. weight 269.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL595659
UniProt (similar protein)
O34667
pchembl
6.160 (~691.8 nM)
Target protein
KP13_16560

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.29 Da
LogP (Crippen) -1.06
H-bond donors 4
H-bond acceptors 6
TPSA 113.01 Ų
Rotatable bonds 6
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.89
Formula C₉H₁₆FNO₅S

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 113.0
  • −1 ≤ LogP ≤ 5 -1.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.3
  • LogP ≤ 5 -1.06
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 113.0
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]1F)C(=O)O
InChI 
InChI=1S/C9H16FNO5S/c10-6-5(16-9(15)7(6)12)3-17-2-1-4(11)8(13)14/h4-7,9,12,15H,1-3,11H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1
InChIKey 
PXNSHTCESFYLEA-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)