Ligand profile

CHEMBL4211874

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9D7Q1 Formula C₂₂H₃₄ClN₇
pchembl 6.87 ~134.9 nM
Mol. weight 432.02 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4211874
UniProt (similar protein)
Q9D7Q1
pchembl
6.870 (~134.9 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 432.02 Da
LogP (Crippen) 2.94
H-bond donors 3
H-bond acceptors 6
TPSA 86.10 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.64
Formula C₂₂H₃₄ClN₇

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 86.1
  • −1 ≤ LogP ≤ 5 2.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 432.0
  • LogP ≤ 5 2.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 86.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1
InChI 
InChI=1S/C22H34ClN7/c1-15(2)11-18-14-30(20(13-25-18)12-16-3-5-17(23)6-4-16)19-7-9-29(10-8-19)22-26-21(24)27-28-22/h3-6,15,18-20,25H,7-14H2,1-2H3,(H3,24,26,27,28)/t18-,20-/m0/s1
InChIKey 
FRLVSSBXGSSNCF-ICSRJNTNSA-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)