Ligand profile

CHEMBL5972208

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 C₁₉H₁₆N₆O₄S
pchembl 8.33 ~4.7 nM
Mol. weight 424.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5972208
UniProt (similar protein)
Q8N5Z0
pchembl
8.330 (~4.7 nM)
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.44 Da
LogP (Crippen) 3.07
H-bond donors 1
H-bond acceptors 9
TPSA 127.10 Ų
Rotatable bonds 3
Aromatic rings 4 / 5
Heavy atoms 30
Fraction sp³ C 0.26
Formula C₁₉H₁₆N₆O₄S

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 127.1
  • −1 ≤ LogP ≤ 5 3.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.4
  • LogP ≤ 5 3.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1noc(-c2nc3sc([C@H]4CCCN4C(=O)Oc4ccccc4)nc3c(=O)[nH]2)n1
InChI 
InChI=1S/C19H16N6O4S/c1-10-20-16(29-24-10)14-22-15(26)13-18(23-14)30-17(21-13)12-8-5-9-25(12)19(27)28-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H,22,23,26)/t12-/m1/s1
InChIKey 
FQZMCFWSGVODHQ-GFCCVEGCSA-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
522570
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)