Ligand profile

CHEMBL402127

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04425 — Aryl-phospho-beta-D-glucosidase bglC

Via homolog UniProt P12614 Formula C₃₁H₄₈N₄O₈S
pchembl 6.05 ~891.3 nM
Mol. weight 636.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL402127
UniProt (similar protein)
P12614
pchembl
6.050 (~891.3 nM)
Target protein
KP13_04425

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 636.81 Da
LogP (Crippen) 1.36
H-bond donors 5
H-bond acceptors 10
TPSA 168.74 Ų
Rotatable bonds 18
Aromatic rings 2 / 3
Heavy atoms 44
Fraction sp³ C 0.61
Formula C₃₁H₄₈N₄O₈S

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 168.7
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 636.8
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 168.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CCCCCNC(=O)CCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChI 
InChI=1S/C31H48N4O8S/c1-34(2)24-14-10-13-23-22(24)12-11-15-27(23)44(41,42)33-20-25-30(39)31(40)26(21-36)35(25)19-9-5-6-16-28(37)32-18-8-4-7-17-29(38)43-3/h10-15,25-26,30-31,33,36,39-40H,4-9,16-21H2,1-3H3,(H,32,37)/t25-,26-,30-,31-/m1/s1
InChIKey 
PPCUDCUIPSNTGC-SKTIGWRFSA-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
PF00232

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_04425.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)