Ligand profile

9L2

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 5o50 UniProt P00489 Formula C₁₅H₁₉N₃O₄
Mol. weight 305.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9L2
PDB
5o50
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 305.33 Da
LogP (Crippen) -0.44
H-bond donors 5
H-bond acceptors 6
TPSA 124.62 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.40
Formula C₁₅H₁₉N₃O₄

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 124.6
  • −1 ≤ LogP ≤ 5 -0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 305.3
  • LogP ≤ 5 -0.44
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 124.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N
InChI 
InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1
InChIKey 
XNWVPLWFFIGCKG-DHGKCCLASA-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)