Ligand profile

CHEMBL5914710

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 C₂₂H₂₆N₆O₂S
pchembl 7.62 ~24.0 nM
Mol. weight 438.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5914710
UniProt (similar protein)
Q8N5Z0
pchembl
7.620 (~24.0 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.56 Da
LogP (Crippen) 2.66
H-bond donors 2
H-bond acceptors 7
TPSA 94.22 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₂₆N₆O₂S

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 94.2
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 438.6
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 94.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCc1ccccc1)[C@H]1CCCN1c1nc2c(=O)[nH]c(N3CCCCC3)nc2s1
InChI 
InChI=1S/C22H26N6O2S/c29-18(23-14-15-8-3-1-4-9-15)16-10-7-13-28(16)22-24-17-19(30)25-21(26-20(17)31-22)27-11-5-2-6-12-27/h1,3-4,8-9,16H,2,5-7,10-14H2,(H,23,29)(H,25,26,30)/t16-/m1/s1
InChIKey 
WZCDJIDMNDNBLX-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
522732
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)