Ligand profile

CHEMBL404126

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2378 — di-trans,poly-cis-decaprenylcistransferase

Via homolog UniProt Q97SR4 Formula C₂₂H₃₀N₂O₃
pchembl 6.70 ~199.5 nM
Mol. weight 370.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL404126
UniProt (similar protein)
Q97SR4
pchembl
6.700 (~199.5 nM)
Target protein
VK055_2378

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.49 Da
LogP (Crippen) 4.42
H-bond donors 3
H-bond acceptors 3
TPSA 78.43 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.55
Formula C₂₂H₃₀N₂O₃

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 78.4
  • −1 ≤ LogP ≤ 5 4.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 370.5
  • LogP ≤ 5 4.42
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 78.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CC1CC(O)=C(C(=O)Nc2ccc(C3CCCCC3)cc2)C(=O)N1
InChI 
InChI=1S/C22H30N2O3/c1-14(2)12-18-13-19(25)20(22(27)24-18)21(26)23-17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-11,14-15,18,25H,3-7,12-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKey 
DVDAPPSNQKTVOB-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
Binding sites
PF01255

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_2378.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 16

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)