Ligand profile

CHEMBL5205037

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₁H₂₁N₇O₂
pchembl 6.28 ~524.8 nM
Mol. weight 403.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5205037
UniProt (similar protein)
Q581W1
pchembl
6.280 (~524.8 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 403.45 Da
LogP (Crippen) 2.67
H-bond donors 3
H-bond acceptors 9
TPSA 134.09 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.14
Formula C₂₁H₂₁N₇O₂

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 134.1
  • −1 ≤ LogP ≤ 5 2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 403.4
  • LogP ≤ 5 2.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 134.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChI 
InChI=1S/C21H21N7O2/c1-29-15-6-8-17(9-7-15)30-16-4-2-13(3-5-16)10-24-11-14-12-25-20-18(26-14)19(22)27-21(23)28-20/h2-9,12,24H,10-11H2,1H3,(H4,22,23,25,27,28)
InChIKey 
BGMTVROBCGUEED-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)