Ligand profile

CHEMBL482146

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₃₀H₃₅N₃O₄
pchembl 8.00 ~10.0 nM
Mol. weight 501.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL482146
UniProt (similar protein)
P06737
pchembl
8.000 (~10.0 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 501.63 Da
LogP (Crippen) 6.56
H-bond donors 4
H-bond acceptors 3
TPSA 107.53 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 37
Fraction sp³ C 0.37
Formula C₃₀H₃₅N₃O₄

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 6.56
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 501.6
  • LogP ≤ 5 6.56
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • 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)N[C@](C)(C(=O)O)C2CCCCC2)c(C)c1
InChI 
InChI=1S/C30H35N3O4/c1-18-14-19(2)26(20(3)15-18)32-29(37)31-25-17-22-11-9-8-10-21(22)16-24(25)27(34)33-30(4,28(35)36)23-12-6-5-7-13-23/h8-11,14-17,23H,5-7,12-13H2,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t30-/m0/s1
InChIKey 
ZYHGLTOSKWXGQM-PMERELPUSA-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)