Ligand profile

CHEMBL5925675

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₈H₃₆N₄O
pchembl 6.30 ~501.2 nM
Mol. weight 444.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5925675
UniProt (similar protein)
P24666
pchembl
6.300 (~501.2 nM)
Target protein
VK055_5016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 444.62 Da
LogP (Crippen) 5.67
H-bond donors 1
H-bond acceptors 4
TPSA 48.47 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.43
Formula C₂₈H₃₆N₄O

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 48.5
  • −1 ≤ LogP ≤ 5 5.67
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 444.6
  • LogP ≤ 5 5.67
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 48.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1
InChI 
InChI=1S/C28H36N4O/c1-3-32(4-2)28(33)23-15-13-22(14-16-23)26-21-27(24-11-6-7-12-25(24)30-26)29-17-10-20-31-18-8-5-9-19-31/h6-7,11-16,21H,3-5,8-10,17-20H2,1-2H3,(H,29,30)
InChIKey 
XISMYRQHGUUMGY-UHFFFAOYSA-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
Activity
1128143
Binding sites
PF01451

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_5016.

PDB 11

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)