Ligand profile

CHEMBL5567948

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt P21397 Formula C₂₄H₂₁ClF₂N₄
pchembl 8.49 ~3.2 nM
Mol. weight 438.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5567948
UniProt (similar protein)
P21397
pchembl
8.490 (~3.2 nM)
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 438.91 Da
LogP (Crippen) 5.28
H-bond donors 1
H-bond acceptors 4
TPSA 42.74 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.17
Formula C₂₄H₂₁ClF₂N₄

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 42.7
  • −1 ≤ LogP ≤ 5 5.28
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 438.9
  • LogP ≤ 5 5.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 42.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc(-c4ccccc4)cc3)nn2)cc1F
InChI 
InChI=1S/C24H20F2N4.ClH/c25-22-11-8-18(12-23(22)26)21-13-24(21)27-14-19-15-30(29-28-19)20-9-6-17(7-10-20)16-4-2-1-3-5-16;/h1-12,15,21,24,27H,13-14H2;1H/t21-,24+;/m0./s1
InChIKey 
GSWPDHFALHBKFJ-NXCGSPNESA-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)