Ligand profile

ZINC602032

Virtual-screening candidate from ZINC.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P11217 Formula C₂₃H₂₃ClFN₃O₃
Tanimoto 1.00
Mol. weight 443.91 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC602032
UniProt (similar protein)
P11217
Tanimoto
1.000
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.91 Da
LogP (Crippen) 3.28
H-bond donors 3
H-bond acceptors 3
TPSA 85.43 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.30
Formula C₂₃H₂₃ClFN₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 85.4
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.9
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChI 
InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
InChIKey 
YDCGVASFVACWKF-NRFANRHFSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHI
Homolog
P11217

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 116

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 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)