Ligand profile

CHEMBL6065206

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 C₂₂H₂₅N₅O₄S
pchembl 7.55 ~28.2 nM
Mol. weight 455.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6065206
UniProt (similar protein)
Q8N5Z0
pchembl
7.550 (~28.2 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.54 Da
LogP (Crippen) 1.84
H-bond donors 0
H-bond acceptors 10
TPSA 89.79 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.45
Formula C₂₂H₂₅N₅O₄S

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 89.8
  • −1 ≤ LogP ≤ 5 1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 1.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 89.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC1CN(c2nc3sc(N4CCC[C@@H]4C(=O)COc4ccccc4)nc3c(=O)n2C)C1
InChI 
InChI=1S/C22H25N5O4S/c1-25-20(29)18-19(24-21(25)26-11-15(12-26)30-2)32-22(23-18)27-10-6-9-16(27)17(28)13-31-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/t16-/m1/s1
InChIKey 
LCQOZUCXHCQNRS-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
522677
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)