Ligand profile

Z2T

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

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog PDB 3np9 UniProt P00489 Formula C₁₃H₁₇ClO₇
Mol. weight 320.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Z2T
PDB
3np9
UniProt (similar protein)
P00489
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 320.73 Da
LogP (Crippen) -0.43
H-bond donors 5
H-bond acceptors 7
TPSA 119.61 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.54
Formula C₁₃H₁₇ClO₇

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 119.6
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 320.7
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 119.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(c(c(c1)Cl)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI 
InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKey 
MBLREHINSXJTTD-ZMHPAJMFSA-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)