Ligand profile

CHEMBL5184936

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₈H₃₀N₈O₃
pchembl 10.00 ~0.1 nM
Mol. weight 526.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5184936
UniProt (similar protein)
Q581W1
pchembl
10.000 (~0.1 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 526.60 Da
LogP (Crippen) 2.82
H-bond donors 2
H-bond acceptors 10
TPSA 153.45 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 39
Fraction sp³ C 0.29
Formula C₂₈H₃₀N₈O₃

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 153.4
  • −1 ≤ LogP ≤ 5 2.82
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 526.6
  • LogP ≤ 5 2.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 153.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)C1CCN(C(=O)c2ccc(N(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChI 
InChI=1S/C28H30N8O3/c1-39-27(38)20-11-13-35(14-12-20)26(37)19-7-9-22(10-8-19)36(16-18-5-3-2-4-6-18)17-21-15-31-25-23(32-21)24(29)33-28(30)34-25/h2-10,15,20H,11-14,16-17H2,1H3,(H4,29,30,31,33,34)
InChIKey 
FGQMPGXSJKTERW-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)