Ligand profile

CHEMBL5877034

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 C₂₁H₂₁F₂N₅O₂S
pchembl 8.09 ~8.1 nM
Mol. weight 445.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5877034
UniProt (similar protein)
Q8N5Z0
pchembl
8.090 (~8.1 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.50 Da
LogP (Crippen) 3.02
H-bond donors 1
H-bond acceptors 7
TPSA 80.12 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.43
Formula C₂₁H₂₁F₂N₅O₂S

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 80.1
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.5
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)n3c(nc2s1)C(F)(F)CCC3
InChI 
InChI=1S/C21H21F2N5O2S/c22-21(23)9-5-11-28-18(30)15-17(26-19(21)28)31-20(25-15)27-10-4-8-14(27)16(29)24-12-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,24,29)/t14-/m1/s1
InChIKey 
PWVHSHMSTVULHV-CQSZACIVSA-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
522686
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)