Ligand profile

CHEMBL474098

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₂₈H₃₄FN₃O₄
pchembl 7.89 ~12.9 nM
Mol. weight 495.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL474098
UniProt (similar protein)
P06737
pchembl
7.890 (~12.9 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 495.60 Da
LogP (Crippen) 5.80
H-bond donors 4
H-bond acceptors 3
TPSA 107.53 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 36
Fraction sp³ C 0.46
Formula C₂₈H₃₄FN₃O₄

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 5.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 495.6
  • LogP ≤ 5 5.80
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 107.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)C1CCCCC1
InChI 
InChI=1S/C28H34FN3O4/c1-16-12-19(14-18-8-9-18)13-17(2)24(16)32-28(36)30-23-15-21(29)10-11-22(23)26(33)31-25(27(34)35)20-6-4-3-5-7-20/h10-13,15,18,20,25H,3-9,14H2,1-2H3,(H,31,33)(H,34,35)(H2,30,32,36)/t25-/m0/s1
InChIKey 
XUJLFPBPUYFSHU-VWLOTQADSA-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)