Ligand profile

CHEMBL4794014

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₂₁H₃₁ClN₆O
pchembl 8.47 ~3.4 nM
Mol. weight 418.97 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4794014
UniProt (similar protein)
Q9BZP6
pchembl
8.470 (~3.4 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.97 Da
LogP (Crippen) 2.98
H-bond donors 2
H-bond acceptors 6
TPSA 83.30 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.62
Formula C₂₁H₃₁ClN₆O

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 83.3
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 419.0
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChI 
InChI=1S/C21H31ClN6O/c1-14(2)19-12-28(18(13-29-19)11-15-3-5-16(22)6-4-15)17-7-9-27(10-8-17)21-24-20(23)25-26-21/h3-6,14,17-19H,7-13H2,1-2H3,(H3,23,24,25,26)/t18-,19+/m0/s1
InChIKey 
RQIIIUOZLYSBOY-RBUKOAKNSA-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)