Ligand profile

CHEMBL5193564

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0984 — hypothetical protein

Via homolog UniProt Q581W1 Formula C₂₄H₂₆N₈O₃
pchembl 7.40 ~39.8 nM
Mol. weight 474.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5193564
UniProt (similar protein)
Q581W1
pchembl
7.400 (~39.8 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) 1.25
H-bond donors 2
H-bond acceptors 10
TPSA 153.45 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.33
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 153.4
  • −1 ≤ LogP ≤ 5 1.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 474.5
  • LogP ≤ 5 1.25
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 153.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2CCC(C(=O)OC)CC2)cc1
InChI 
InChI=1S/C24H26N8O3/c1-3-10-32(14-17-13-27-21-19(28-17)20(25)29-24(26)30-21)18-6-4-15(5-7-18)22(33)31-11-8-16(9-12-31)23(34)35-2/h1,4-7,13,16H,8-12,14H2,2H3,(H4,25,26,27,29,30)
InChIKey 
FMBRAYUCAAUXJJ-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)