Ligand profile

CHEMBL5923633

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt Q9H2K2 Formula C₂₅H₃₁N₅O₃
pchembl 9.28 ~0.5 nM
Mol. weight 449.56 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5923633
UniProt (similar protein)
Q9H2K2
pchembl
9.280 (~0.5 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.56 Da
LogP (Crippen) 2.98
H-bond donors 1
H-bond acceptors 6
TPSA 100.95 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.48
Formula C₂₅H₃₁N₅O₃

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 100.9
  • −1 ≤ LogP ≤ 5 2.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.6
  • LogP ≤ 5 2.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 100.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)[C@H](CC(=O)N1CCC(C(=O)c2cnn(C)c2)CC1)Cc1nc2ccccc2c(=O)[nH]1
InChI 
InChI=1S/C25H31N5O3/c1-16(2)18(12-22-27-21-7-5-4-6-20(21)25(33)28-22)13-23(31)30-10-8-17(9-11-30)24(32)19-14-26-29(3)15-19/h4-7,14-18H,8-13H2,1-3H3,(H,27,28,33)/t18-/m0/s1
InChIKey 
TXRJABUPPZKCNT-SFHVURJKSA-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
Activity
884816
Curation
pdb_similarity_tanimoto
Binding sites
PF00644

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_3566.

PDB 125

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)