Ligand profile

CHEMBL4764430

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9BZP6 Formula C₂₁H₃₁ClN₆O₂
pchembl 8.15 ~7.1 nM
Mol. weight 434.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4764430
UniProt (similar protein)
Q9BZP6
pchembl
8.150 (~7.1 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.97 Da
LogP (Crippen) 2.09
H-bond donors 3
H-bond acceptors 7
TPSA 103.53 Ų
Rotatable bonds 5
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.62
Formula C₂₁H₃₁ClN₆O₂

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 103.5
  • −1 ≤ LogP ≤ 5 2.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.0
  • LogP ≤ 5 2.09
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(O)[C@H]1CN(C2CCN(c3nc(N)n[nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChI 
InChI=1S/C21H31ClN6O2/c1-21(2,29)18-12-28(17(13-30-18)11-14-3-5-15(22)6-4-14)16-7-9-27(10-8-16)20-24-19(23)25-26-20/h3-6,16-18,29H,7-13H2,1-2H3,(H3,23,24,25,26)/t17-,18+/m0/s1
InChIKey 
MVRGNYALCRXIME-ZWKOTPCHSA-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)