Ligand profile

CHEMBL506011

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₃₄H₄₃N₃O₆
pchembl 8.40 ~4.0 nM
Mol. weight 589.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL506011
UniProt (similar protein)
P06737
pchembl
8.400 (~4.0 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 589.73 Da
LogP (Crippen) 6.96
H-bond donors 4
H-bond acceptors 5
TPSA 125.99 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 43
Fraction sp³ C 0.38
Formula C₃₄H₄₃N₃O₆

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 126.0
  • −1 ≤ LogP ≤ 5 6.96
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 589.7
  • LogP ≤ 5 6.96
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 126.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1cc(C)c(NC(=O)Nc2cc(-c3ccc(OC)cc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChI 
InChI=1S/C34H43N3O6/c1-9-10-23-17-20(2)29(21(3)18-23)37-33(41)35-28-19-25(24-11-14-26(42-8)15-12-24)13-16-27(28)31(38)36-30(32(39)40)22(4)43-34(5,6)7/h11-19,22,30H,9-10H2,1-8H3,(H,36,38)(H,39,40)(H2,35,37,41)/t22-,30+/m1/s1
InChIKey 
PFGYDXPDGSRGMN-RCRUUEGKSA-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)