Ligand profile

CHEMBL6004737

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt O95271 Formula C₂₅H₂₆N₆O₃
pchembl 9.34 ~0.5 nM
Mol. weight 458.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6004737
UniProt (similar protein)
O95271
pchembl
9.340 (~0.5 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.52 Da
LogP (Crippen) 3.53
H-bond donors 2
H-bond acceptors 7
TPSA 126.66 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.36
Formula C₂₅H₂₆N₆O₃

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 126.7
  • −1 ≤ LogP ≤ 5 3.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 3.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3ccncc3)o2)CC1
InChI 
InChI=1S/C25H26N6O3/c32-22(7-3-6-21-28-20-5-2-1-4-19(20)23(33)29-21)27-18-10-8-16(9-11-18)24-30-31-25(34-24)17-12-14-26-15-13-17/h1-2,4-5,12-16,18H,3,6-11H2,(H,27,32)(H,28,29,33)/t16-,18-
InChIKey 
ANHWOOWZYAWFMI-SAABIXHNSA-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
452041
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)