Ligand profile

FRY

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 2ieg UniProt P00489 Formula C₁₈H₁₅ClN₄O₃S
Mol. weight 402.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FRY
PDB
2ieg
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.86 Da
LogP (Crippen) 1.08
H-bond donors 2
H-bond acceptors 5
TPSA 104.86 Ų
Rotatable bonds 4
Aromatic rings 1 / 4
Heavy atoms 27
Fraction sp³ C 0.22
Formula C₁₈H₁₅ClN₄O₃S

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 104.9
  • −1 ≤ LogP ≤ 5 1.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.9
  • LogP ≤ 5 1.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 104.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl
InChI 
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14?/m0/s1
InChIKey 
ACSGSLPOHKRZCY-NBFOIZRFSA-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)