Ligand profile

M7C

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 4cto UniProt P00489 Formula C₁₅H₁₆N₂O₇S
Mol. weight 368.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M7C
PDB
4cto
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.37 Da
LogP (Crippen) -1.78
H-bond donors 5
H-bond acceptors 8
TPSA 148.68 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.40
Formula C₁₅H₁₆N₂O₇S

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 148.7
  • −1 ≤ LogP ≤ 5 -1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 368.4
  • LogP ≤ 5 -1.78
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 148.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C(=O)/N=C\2/NC(=O)[C@]3(S2)[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C15H16N2O7S/c18-6-8-9(19)10(20)11(21)15(24-8)13(23)17-14(25-15)16-12(22)7-4-2-1-3-5-7/h1-5,8-11,18-21H,6H2,(H,16,17,22,23)/t8-,9-,10+,11-,15-/m1/s1
InChIKey 
FROKMWINLHSJAI-XKJBLICVSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00343

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_00667.

PDB 115

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

Ligand PDB entry

ChEMBL 100

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)