Ligand profile

CHEMBL5193762

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₈H₂₇N₇O₂
pchembl 6.62 ~239.9 nM
Mol. weight 493.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5193762
UniProt (similar protein)
Q581W1
pchembl
6.620 (~239.9 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 493.57 Da
LogP (Crippen) 4.59
H-bond donors 2
H-bond acceptors 9
TPSA 125.30 Ų
Rotatable bonds 9
Aromatic rings 5 / 5
Heavy atoms 37
Fraction sp³ C 0.14
Formula C₂₈H₂₇N₇O₂

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 125.3
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 493.6
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 125.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Oc2ccc(CN(Cc3ccccc3)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChI 
InChI=1S/C28H27N7O2/c1-36-22-11-13-24(14-12-22)37-23-9-7-20(8-10-23)17-35(16-19-5-3-2-4-6-19)18-21-15-31-27-25(32-21)26(29)33-28(30)34-27/h2-15H,16-18H2,1H3,(H4,29,30,31,33,34)
InChIKey 
OBAQLSSSQKPYLE-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)