Ligand profile

CHEMBL4759033

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog UniProt P34913 Formula C₂₄H₄₂N₄O₂
pchembl 9.40 ~0.4 nM
Mol. weight 418.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4759033
UniProt (similar protein)
P34913
pchembl
9.400 (~0.4 nM)
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.63 Da
LogP (Crippen) 4.30
H-bond donors 4
H-bond acceptors 2
TPSA 82.26 Ų
Rotatable bonds 11
Aromatic rings 0 / 4
Heavy atoms 30
Fraction sp³ C 0.92
Formula C₂₄H₄₂N₄O₂

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 82.3
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 418.6
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 82.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCCCCCCCNC(=O)NC1CC2CCC1C2)NC1CC2CCC1C2
InChI 
InChI=1S/C24H42N4O2/c29-23(27-21-15-17-7-9-19(21)13-17)25-11-5-3-1-2-4-6-12-26-24(30)28-22-16-18-8-10-20(22)14-18/h17-22H,1-16H2,(H2,25,27,29)(H2,26,28,30)
InChIKey 
AVJCWAGWQLBFDK-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00561

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_0681.

PDB 99

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)