Ligand profile

N85

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3zcv UniProt P00489 Formula C₁₆H₁₉N₃O₇
Mol. weight 365.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
N85
PDB
3zcv
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.34 Da
LogP (Crippen) -1.59
H-bond donors 7
H-bond acceptors 7
TPSA 164.14 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 26
Fraction sp³ C 0.38
Formula C₁₆H₁₉N₃O₇

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 164.1
  • −1 ≤ LogP ≤ 5 -1.59
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 365.3
  • LogP ≤ 5 -1.59
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 164.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cc([nH]2)C(=O)NC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C16H19N3O7/c20-6-10-11(21)12(22)13(23)15(26-10)19-16(25)18-14(24)9-5-7-3-1-2-4-8(7)17-9/h1-5,10-13,15,17,20-23H,6H2,(H2,18,19,24,25)/t10-,11-,12+,13-,15-/m1/s1
InChIKey 
KAFZFGVMCHNQST-ZHZXCYKASA-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)