Ligand profile

CHEMBL1258610

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₂₄H₁₉N₅O
pchembl 8.57 ~2.7 nM
Mol. weight 393.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1258610
UniProt (similar protein)
P21397
pchembl
8.570 (~2.7 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.45 Da
LogP (Crippen) 4.24
H-bond donors 0
H-bond acceptors 6
TPSA 63.39 Ų
Rotatable bonds 4
Aromatic rings 5 / 5
Heavy atoms 30
Fraction sp³ C 0.08
Formula C₂₄H₁₉N₅O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 63.4
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 393.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1
InChI 
InChI=1S/C24H19N5O/c1-28(2)18-14-12-17(13-15-18)23-26-27-24-21(22(30)16-8-4-3-5-9-16)25-19-10-6-7-11-20(19)29(23)24/h3-15H,1-2H3
InChIKey 
JWLXTDYEUKLSEJ-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
PF01593

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_0782.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)