Ligand profile

CHEMBL5830731

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 C₁₈H₁₆F₃N₅O₂S
pchembl 8.16 ~6.9 nM
Mol. weight 423.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5830731
UniProt (similar protein)
Q8N5Z0
pchembl
8.160 (~6.9 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.42 Da
LogP (Crippen) 2.68
H-bond donors 2
H-bond acceptors 6
TPSA 90.98 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₁₈H₁₆F₃N₅O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 91.0
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 423.4
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 91.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(C(F)(F)F)nc2s1
InChI 
InChI=1S/C18H16F3N5O2S/c19-18(20,21)16-24-14(28)12-15(25-16)29-17(23-12)26-8-4-7-11(26)13(27)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,22,27)(H,24,25,28)/t11-/m1/s1
InChIKey 
ANUDYTIDXWDMQA-LLVKDONJSA-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
522667
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)