Ligand profile

CHEMBL481535

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₃₂H₃₉N₃O₄
pchembl 7.85 ~14.1 nM
Mol. weight 529.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL481535
UniProt (similar protein)
P06737
pchembl
7.850 (~14.1 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.68 Da
LogP (Crippen) 7.49
H-bond donors 4
H-bond acceptors 3
TPSA 107.53 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 39
Fraction sp³ C 0.41
Formula C₃₂H₃₉N₃O₄

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 107.5
  • −1 ≤ LogP ≤ 5 7.49
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 529.7
  • LogP ≤ 5 7.49
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 107.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)NC2(C(=O)O)CCCCCCCCC2)c(C)c1
InChI 
InChI=1S/C32H39N3O4/c1-21-17-22(2)28(23(3)18-21)34-31(39)33-27-20-25-14-10-9-13-24(25)19-26(27)29(36)35-32(30(37)38)15-11-7-5-4-6-8-12-16-32/h9-10,13-14,17-20H,4-8,11-12,15-16H2,1-3H3,(H,35,36)(H,37,38)(H2,33,34,39)
InChIKey 
MPLHHHQTYRDVCF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
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 116

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)