Ligand profile

CHEMBL5843673

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5016 — putative acid phosphatase Wzb

Via homolog UniProt P24666 Formula C₂₈H₃₄N₄O₂
pchembl 6.30 ~501.2 nM
Mol. weight 458.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5843673
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 458.61 Da
LogP (Crippen) 4.57
H-bond donors 2
H-bond acceptors 5
TPSA 66.49 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.43
Formula C₂₈H₃₄N₄O₂

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 66.5
  • −1 ≤ LogP ≤ 5 4.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.6
  • LogP ≤ 5 4.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 66.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)N1CCOCC1
InChI 
InChI=1S/C28H34N4O2/c33-28(32-15-17-34-18-16-32)23-11-9-22(10-12-23)26-19-27(24-7-1-2-8-25(24)31-26)30-14-4-6-21-5-3-13-29-20-21/h1-2,7-12,19,21,29H,3-6,13-18,20H2,(H,30,31)
InChIKey 
LGWLOTCIECLNOX-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
1128376
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)