Ligand profile

CHEMBL141679

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00812 — Signal peptidase I

Via homolog UniProt P00803 Formula C₁₃H₁₅NO₅S
pchembl 6.07 ~851.1 nM
Mol. weight 297.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL141679
UniProt (similar protein)
P00803
pchembl
6.070 (~851.1 nM)
Target protein
KP13_00812

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.33 Da
LogP (Crippen) 1.04
H-bond donors 0
H-bond acceptors 6
TPSA 72.91 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 0.46
Formula C₁₃H₁₅NO₅S

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.

  • TPSA ≤ 90 Ų 72.9
  • −1 ≤ LogP ≤ 5 1.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.3
  • LogP ≤ 5 1.04
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 72.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12
InChI 
InChI=1S/C13H15NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h4,6-7,10,12H,1,5H2,2-3H3/t7-,10+,12+/m1/s1
InChIKey 
IBHUWZMXRJUZQD-VHRDEZTHSA-N

Provenance

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

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF10502

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_00812.

PDB 1

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)