Ligand profile

CHEMBL483090

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0532 — alpha/beta hydrolase fold family protein

Via homolog UniProt P04058 Formula C₂₈H₄₂N₄O₂
pchembl 9.10 ~0.8 nM
Mol. weight 466.67 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL483090
UniProt (similar protein)
P04058
pchembl
9.100 (~0.8 nM)
Target protein
VK055_0532

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.67 Da
LogP (Crippen) 4.82
H-bond donors 4
H-bond acceptors 4
TPSA 89.78 Ų
Rotatable bonds 13
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.64
Formula C₂₈H₄₂N₄O₂

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 89.8
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.7
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChI 
InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1
InChIKey 
CKFAWHBPSZAYLS-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
Binding sites
PF00135

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_0532.

PDB 17

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)