Ligand profile

CHEMBL5930021

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3154 — alpha/beta hydrolase fold family protein

Via homolog UniProt Q99685 Formula C₁₈H₂₆F₆N₂O₄
pchembl 9.18 ~0.7 nM
Mol. weight 448.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5930021
UniProt (similar protein)
Q99685
pchembl
9.180 (~0.7 nM)
Target protein
VK055_3154

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.40 Da
LogP (Crippen) 3.74
H-bond donors 0
H-bond acceptors 4
TPSA 59.08 Ų
Rotatable bonds 2
Aromatic rings 0 / 2
Heavy atoms 30
Fraction sp³ C 0.89
Formula C₁₈H₂₆F₆N₂O₄

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 59.1
  • −1 ≤ LogP ≤ 5 3.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 448.4
  • LogP ≤ 5 3.74
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 59.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)C(C)(C)C)C1COC2(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)C1
InChI 
InChI=1S/C18H26F6N2O4/c1-15(2,3)13(27)25(4)11-9-16(29-10-11)5-7-26(8-6-16)14(28)30-12(17(19,20)21)18(22,23)24/h11-12H,5-10H2,1-4H3
InChIKey 
YCJVVNWGXWNEKV-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
984314
Binding sites
PF12146

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_3154.

PDB 7

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)