Ligand profile

CHEMBL5173732

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₄H₂₆N₈O₃
pchembl 6.66 ~218.8 nM
Mol. weight 474.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5173732
UniProt (similar protein)
Q581W1
pchembl
6.660 (~218.8 nM)
Target protein
VK055_0984

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 474.53 Da
LogP (Crippen) 1.82
H-bond donors 4
H-bond acceptors 10
TPSA 163.19 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.21
Formula C₂₄H₂₆N₈O₃

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 163.2
  • −1 ≤ LogP ≤ 5 1.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 1.82
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 163.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(CNC(=O)c2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1OC
InChI 
InChI=1S/C24H26N8O3/c1-34-18-8-5-15(9-19(18)35-2)11-29-23(33)16-6-3-14(4-7-16)10-27-12-17-13-28-22-20(30-17)21(25)31-24(26)32-22/h3-9,13,27H,10-12H2,1-2H3,(H,29,33)(H4,25,26,28,31,32)
InChIKey 
SIUIAKIEYVIHIL-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)