Ligand profile

CHEMBL4214737

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9D7Q1 Formula C₂₆H₄₂ClN₇
pchembl 7.39 ~40.7 nM
Mol. weight 488.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4214737
UniProt (similar protein)
Q9D7Q1
pchembl
7.390 (~40.7 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.12 Da
LogP (Crippen) 4.31
H-bond donors 2
H-bond acceptors 6
TPSA 77.31 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.69
Formula C₂₆H₄₂ClN₇

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 77.3
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 488.1
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 77.3
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)CN1CC(C)C
InChI 
InChI=1S/C26H42ClN7/c1-18(2)13-23-17-34(22-9-11-32(12-10-22)26-29-25(28)30-31-26)24(16-33(23)15-19(3)4)14-20-5-7-21(27)8-6-20/h5-8,18-19,22-24H,9-17H2,1-4H3,(H3,28,29,30,31)/t23-,24-/m0/s1
InChIKey 
GEYWVBMWHHHJDX-ZEQRLZLVSA-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)