Ligand profile

CHEMBL5170968

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₁H₂₄N₈O₃
pchembl 6.82 ~151.4 nM
Mol. weight 436.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5170968
UniProt (similar protein)
Q581W1
pchembl
6.820 (~151.4 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.48 Da
LogP (Crippen) 1.22
H-bond donors 3
H-bond acceptors 10
TPSA 162.24 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₁H₂₄N₈O₃

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 162.2
  • −1 ≤ LogP ≤ 5 1.22
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.5
  • LogP ≤ 5 1.22
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 162.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3)c2)CC1
InChI 
InChI=1S/C21H24N8O3/c1-32-20(31)12-5-7-29(8-6-12)19(30)13-3-2-4-14(9-13)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-4,9,11-12,24H,5-8,10H2,1H3,(H4,22,23,25,27,28)
InChIKey 
WZBPRUPXHZYYIT-UHFFFAOYSA-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
Binding sites
PF13561

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_0984.

PDB 93

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 34

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)