Ligand profile

CHEMBL4082060

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₂₂H₃₃ClN₆
pchembl 8.06 ~8.7 nM
Mol. weight 417.00 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4082060
UniProt (similar protein)
Q9BZP6
pchembl
8.060 (~8.7 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 417.00 Da
LogP (Crippen) 4.13
H-bond donors 2
H-bond acceptors 5
TPSA 74.07 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.64
Formula C₂₂H₃₃ClN₆

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 74.1
  • −1 ≤ LogP ≤ 5 4.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 417.0
  • LogP ≤ 5 4.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1n[nH]c(N2CCC(N(CCc3ccc(Cl)cc3)CC3CCCCC3)CC2)n1
InChI 
InChI=1S/C22H33ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h6-9,18,20H,1-5,10-16H2,(H3,24,25,26,27)
InChIKey 
XUFFJSHQBWPHFZ-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)