Ligand profile

CHEMBL5794257

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q8N5Z0 Formula C₂₃H₂₄F₆N₆O₂S
pchembl 8.10 ~7.9 nM
Mol. weight 562.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5794257
UniProt (similar protein)
Q8N5Z0
pchembl
8.100 (~7.9 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 562.54 Da
LogP (Crippen) 3.65
H-bond donors 1
H-bond acceptors 8
TPSA 83.36 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.48
Formula C₂₃H₂₄F₆N₆O₂S

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 83.4
  • −1 ≤ LogP ≤ 5 3.65
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 562.5
  • LogP ≤ 5 3.65
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 83.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCn1c(C(F)(F)F)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O)CC(F)(F)F
InChI 
InChI=1S/C23H24F6N6O2S/c1-33(13-22(24,25)26)10-11-35-19(37)16-18(32-20(35)23(27,28)29)38-21(31-16)34-9-5-8-15(34)17(36)30-12-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,30,36)/t15-/m1/s1
InChIKey 
USOOXZHFNPYZHH-OAHLLOKOSA-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
522652
Binding sites
PF00155

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_0552.

PDB 20

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)