Ligand profile

CHEMBL5847381

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 C₂₄H₂₂F₂N₆O₂S
pchembl 8.25 ~5.6 nM
Mol. weight 496.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5847381
UniProt (similar protein)
Q8N5Z0
pchembl
8.250 (~5.6 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.54 Da
LogP (Crippen) 3.21
H-bond donors 1
H-bond acceptors 8
TPSA 93.01 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.29
Formula C₂₄H₂₂F₂N₆O₂S

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 93.0
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 496.5
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(C(F)(F)c2ccccn2)nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c1=O
InChI 
InChI=1S/C24H22F2N6O2S/c1-31-21(34)18-20(30-22(31)24(25,26)17-11-5-6-12-27-17)35-23(29-18)32-13-7-10-16(32)19(33)28-14-15-8-3-2-4-9-15/h2-6,8-9,11-12,16H,7,10,13-14H2,1H3,(H,28,33)/t16-/m1/s1
InChIKey 
GHOHPEUPWCDQJP-MRXNPFEDSA-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
522625
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)