Ligand profile

7LS

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 5mem UniProt P00489 Formula C₂₃H₂₂N₄O₇
Mol. weight 466.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7LS
PDB
5mem
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.45 Da
LogP (Crippen) -0.05
H-bond donors 6
H-bond acceptors 10
TPSA 169.93 Ų
Rotatable bonds 4
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.26
Formula C₂₃H₂₂N₄O₇

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 169.9
  • −1 ≤ LogP ≤ 5 -0.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 466.5
  • LogP ≤ 5 -0.05
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 169.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI 
InChI=1S/C23H22N4O7/c28-10-16-19(30)20(31)21(32)22(34-16)27-8-7-17(26-23(27)33)24-11-5-6-15-13(9-11)18(29)12-3-1-2-4-14(12)25-15/h1-9,16,19-22,28,30-32H,10H2,(H,25,29)(H,24,26,33)/t16-,19-,20+,21-,22-/m1/s1
InChIKey 
GFASNZAXNSUSSV-RECXWPGBSA-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)