Ligand profile

CHEMBL4632547

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₂₂H₂₅Cl₂FN₆
pchembl 8.30 ~5.0 nM
Mol. weight 463.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4632547
UniProt (similar protein)
Q9BZP6
pchembl
8.300 (~5.0 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.39 Da
LogP (Crippen) 4.55
H-bond donors 2
H-bond acceptors 5
TPSA 74.07 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.36
Formula C₂₂H₂₅Cl₂FN₆

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 4.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 463.4
  • LogP ≤ 5 4.55
  • 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 
Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)cc3Cl)CC2)n[nH]1
InChI 
InChI=1S/C22H25Cl2FN6/c23-17-4-1-15(2-5-17)7-10-31(14-16-3-6-18(25)13-20(16)24)19-8-11-30(12-9-19)22-27-21(26)28-29-22/h1-6,13,19H,7-12,14H2,(H3,26,27,28,29)
InChIKey 
VQDPJKYIXPSNQE-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)