Ligand profile

CHEMBL4555101

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₁₉H₂₉ClN₈O
pchembl 6.37 ~426.6 nM
Mol. weight 420.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4555101
UniProt (similar protein)
Q9BZP6
pchembl
6.370 (~426.6 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.95 Da
LogP (Crippen) 1.48
H-bond donors 4
H-bond acceptors 6
TPSA 115.20 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.53
Formula C₁₉H₂₉ClN₈O

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 115.2
  • −1 ≤ LogP ≤ 5 1.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.9
  • LogP ≤ 5 1.48
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 115.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)NCCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChI 
InChI=1S/C19H29ClN8O/c1-22-19(29)23-9-13-27(10-6-14-2-4-15(20)5-3-14)16-7-11-28(12-8-16)18-24-17(21)25-26-18/h2-5,16H,6-13H2,1H3,(H2,22,23,29)(H3,21,24,25,26)
InChIKey 
ARWWVAZVGCKBKL-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)