Ligand profile

CHEMBL6025579

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 C₂₂H₂₈N₆O₂S
pchembl 7.85 ~14.1 nM
Mol. weight 440.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6025579
UniProt (similar protein)
Q8N5Z0
pchembl
7.850 (~14.1 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 440.57 Da
LogP (Crippen) 2.30
H-bond donors 1
H-bond acceptors 8
TPSA 83.36 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 31
Fraction sp³ C 0.45
Formula C₂₂H₂₈N₆O₂S

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 83.4
  • −1 ≤ LogP ≤ 5 2.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 440.6
  • LogP ≤ 5 2.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 83.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](c1nc2sc(N3CCC[C@@H]3C(=O)NCc3ccccc3)nc2c(=O)n1C)N(C)C
InChI 
InChI=1S/C22H28N6O2S/c1-14(26(2)3)18-25-20-17(21(30)27(18)4)24-22(31-20)28-12-8-11-16(28)19(29)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,16H,8,11-13H2,1-4H3,(H,23,29)/t14-,16-/m1/s1
InChIKey 
ITONBABICOWVAW-GDBMZVCRSA-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
522653
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)