Ligand profile

CHEMBL5898768

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 C₂₁H₂₆N₆O₂S
pchembl 7.96 ~11.0 nM
Mol. weight 426.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5898768
UniProt (similar protein)
Q8N5Z0
pchembl
7.960 (~11.0 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.55 Da
LogP (Crippen) 2.50
H-bond donors 2
H-bond acceptors 8
TPSA 92.15 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.43
Formula C₂₁H₂₆N₆O₂S

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 92.2
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Nc1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)n1C
InChI 
InChI=1S/C21H26N6O2S/c1-13(2)23-20-25-18-16(19(29)26(20)3)24-21(30-18)27-11-7-10-15(27)17(28)22-12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3,(H,22,28)(H,23,25)/t15-/m1/s1
InChIKey 
OFRUSDGSMDLONL-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
522646
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)