Ligand profile

CHEMBL4446488

Bioactivity hit from ChEMBL on a similar protein.

Bound to: Q8NG11

Via homolog UniProt P60033 Formula C₁₅H₂₂O₇
pchembl 7.18 ~66.1 nM
Mol. weight 314.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4446488
UniProt (similar protein)
P60033
pchembl
7.180 (~66.1 nM)
Target protein
Q8NG11

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.33 Da
LogP (Crippen) 1.36
H-bond donors 4
H-bond acceptors 4
TPSA 132.13 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 22
Fraction sp³ C 0.67
Formula C₁₅H₂₂O₇

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 132.1
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 132.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O
InChI 
InChI=1S/C15H22O7/c1-8(11(16)17)5-4-6-14(2)9(12(18)19)7-10(14)15(3,22)13(20)21/h5,9-10,22H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/b8-5+/t9-,10-,14-,15+/m1/s1
InChIKey 
QYTRYTIHFJMWRS-FQBVHBCQSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Binding sites
PF00335

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to Q8NG11.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 19

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)