Ligand profile

CHEMBL4204446

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1259 — glycosyl hydrolases 18 family protein

Via homolog UniProt Q9D7Q1 Formula C₂₆H₃₃Cl₂N₇
pchembl 6.30 ~501.2 nM
Mol. weight 514.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4204446
UniProt (similar protein)
Q9D7Q1
pchembl
6.300 (~501.2 nM)
Target protein
VK055_1259

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 514.51 Da
LogP (Crippen) 4.48
H-bond donors 2
H-bond acceptors 6
TPSA 77.31 Ų
Rotatable bonds 6
Aromatic rings 3 / 5
Heavy atoms 35
Fraction sp³ C 0.46
Formula C₂₆H₃₃Cl₂N₇

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 4.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 514.5
  • LogP ≤ 5 4.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 77.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1Cc1ccc(Cl)cc1
InChI 
InChI=1S/C26H33Cl2N7/c1-18-15-35(23-10-12-33(13-11-23)26-30-25(29)31-32-26)24(14-19-2-6-21(27)7-3-19)17-34(18)16-20-4-8-22(28)9-5-20/h2-9,18,23-24H,10-17H2,1H3,(H3,29,30,31,32)/t18-,24-/m0/s1
InChIKey 
BYGRCVQBNUKILG-UUOWRZLLSA-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)