Ligand profile

CHEMBL4637250

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₂₁H₂₅Cl₂N₇
pchembl 7.82 ~15.1 nM
Mol. weight 446.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4637250
UniProt (similar protein)
Q9BZP6
pchembl
7.820 (~15.1 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.39 Da
LogP (Crippen) 3.80
H-bond donors 2
H-bond acceptors 6
TPSA 86.96 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.38
Formula C₂₁H₂₅Cl₂N₇

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 87.0
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.4
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccncc3Cl)CC2)n[nH]1
InChI 
InChI=1S/C21H25Cl2N7/c22-17-3-1-15(2-4-17)6-10-30(14-16-5-9-25-13-19(16)23)18-7-11-29(12-8-18)21-26-20(24)27-28-21/h1-5,9,13,18H,6-8,10-12,14H2,(H3,24,26,27,28)
InChIKey 
ANYIBKZROMWRSD-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)