Ligand profile

CX9

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₁₆H₁₈N₈O₄
pchembl 6.58 ~263.0 nM
Mol. weight 386.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CX9
UniProt (similar protein)
Q9BZP6
pchembl
6.580 (~263.0 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 386.37 Da
LogP (Crippen) -1.74
H-bond donors 1
H-bond acceptors 11
TPSA 134.50 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₁₆H₁₈N₈O₄

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 134.5
  • −1 ≤ LogP ≤ 5 -1.74
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 386.4
  • LogP ≤ 5 -1.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 134.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c([nH]cn4)N(C3=O)C
InChI 
InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKey 
PUHJHZQYIBJCSQ-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00704

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1259.

PDB 5

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)