Ligand profile

CHEMBL4453964

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₁₈H₂₈ClN₇O₂S
pchembl 7.55 ~28.2 nM
Mol. weight 441.99 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4453964
UniProt (similar protein)
Q9BZP6
pchembl
7.550 (~28.2 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.99 Da
LogP (Crippen) 1.10
H-bond donors 3
H-bond acceptors 7
TPSA 120.24 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.56
Formula C₁₈H₂₈ClN₇O₂S

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 120.2
  • −1 ≤ LogP ≤ 5 1.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.0
  • LogP ≤ 5 1.10
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 120.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChI 
InChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24)
InChIKey 
QCZIDGUQJGTHHZ-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)