Ligand profile

CHEMBL1084762

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00667 — Glycogen phosphorylase

Via homolog UniProt P06737 Formula C₁₈H₁₄Cl₂N₂O₃S
pchembl 7.75 ~17.8 nM
Mol. weight 409.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1084762
UniProt (similar protein)
P06737
pchembl
7.750 (~17.8 nM)
Target protein
KP13_00667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.29 Da
LogP (Crippen) 4.45
H-bond donors 3
H-bond acceptors 3
TPSA 82.19 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 26
Fraction sp³ C 0.22
Formula C₁₈H₁₄Cl₂N₂O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 82.2
  • −1 ≤ LogP ≤ 5 4.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.3
  • LogP ≤ 5 4.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 82.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChI 
InChI=1S/C18H14Cl2N2O3S/c19-15-16-13(26-17(15)20)7-12(21-16)18(25)22-11-5-8-3-1-2-4-9(8)10(11)6-14(23)24/h1-4,7,10-11,21H,5-6H2,(H,22,25)(H,23,24)/t10-,11-/m1/s1
InChIKey 
HMEJFKBSLZUVMF-GHMZBOCLSA-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)