Ligand profile

CHEMBL3099716

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt Q9H2K2 Formula C₂₆H₂₉N₅O₂
pchembl 8.70 ~2.0 nM
Mol. weight 443.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3099716
UniProt (similar protein)
Q9H2K2
pchembl
8.700 (~2.0 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.55 Da
LogP (Crippen) 5.12
H-bond donors 1
H-bond acceptors 6
TPSA 94.23 Ų
Rotatable bonds 4
Aromatic rings 3 / 5
Heavy atoms 33
Fraction sp³ C 0.38
Formula C₂₆H₂₉N₅O₂

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 94.2
  • −1 ≤ LogP ≤ 5 5.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 443.6
  • LogP ≤ 5 5.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 94.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)OC(=O)N([C@H]2CC[C@H](c3cnc(N)c(-c4ncccn4)c3)CC2)[C@H]1c1ccccc1
InChI 
InChI=1S/C26H29N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1
InChIKey 
QTAONPFQLNZKSD-XJABCFGWSA-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
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)