Ligand profile

CHEMBL2030481

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P00489 Formula C₂₄H₁₃Cl₂F₂NO₅
pchembl 7.62 ~24.0 nM
Mol. weight 504.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2030481
UniProt (similar protein)
P00489
pchembl
7.620 (~24.0 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 504.27 Da
LogP (Crippen) 5.56
H-bond donors 2
H-bond acceptors 4
TPSA 96.60 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.04
Formula C₂₄H₁₃Cl₂F₂NO₅

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 96.6
  • −1 ≤ LogP ≤ 5 5.56
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 504.3
  • LogP ≤ 5 5.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Cc3c(F)cc(F)cc3Cl)c(Cl)cc21
InChI 
InChI=1S/C24H13Cl2F2NO5/c25-17-9-21-15(6-11(17)5-14-18(26)7-12(27)8-19(14)28)22(30)16(24(33)34)10-29(21)20-4-2-1-3-13(20)23(31)32/h1-4,6-10H,5H2,(H,31,32)(H,33,34)
InChIKey 
CDZVILWGAJZCGP-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)