Ligand profile

ZINC13587912

Virtual-screening candidate from ZINC.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P11217 Formula C₁₉H₁₆ClN₃O₂
Tanimoto 0.85
Mol. weight 353.81 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13587912
UniProt (similar protein)
P11217
Tanimoto
0.855
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.81 Da
LogP (Crippen) 3.14
H-bond donors 2
H-bond acceptors 2
TPSA 65.20 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₁₆ClN₃O₂

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 65.2
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 353.8
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 65.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C(=O)[C@H](NC(=O)c2cc3ccc(Cl)cc3[nH]2)Cc2ccccc21
InChI 
InChI=1S/C19H16ClN3O2/c1-23-17-5-3-2-4-12(17)9-16(19(23)25)22-18(24)15-8-11-6-7-13(20)10-14(11)21-15/h2-8,10,16,21H,9H2,1H3,(H,22,24)/t16-/m1/s1
InChIKey 
WPBXMQUKBSXKHF-MRXNPFEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL337332
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)