Binder profile

CHEMBL555725

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA1303 — signal peptidase

Via homolog UniProt P00803 C8H9NO4S
pchembl 6.75 ~177.8 nM
Mol. weight 215.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL555725
UniProt (similar protein)
P00803
pchembl
6.750 (~177.8 nM)
Target protein
PA1303

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.23 Da
LogP (Crippen) -0.18
H-bond donors 2
H-bond acceptors 4
TPSA 77.84 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 14
Fraction sp³ C 0.50
Formula C8H9NO4S

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 -0.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=CS[C@@H]12
InChI 
InChI=1S/C8H9NO4S/c1-3(10)5-6(11)9-4(8(12)13)2-14-7(5)9/h2-3,5,7,10H,1H3,(H,12,13)/t3-,5+,7+/m1/s1
InChIKey 
IYPZTSDEYRDCBO-BYHIOWSSSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF10502

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA1303.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 27

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)