Ligand profile

CHEMBL3912956

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt O95271 Formula C₂₈H₂₉N₅O₂
pchembl 9.00 ~1.0 nM
Mol. weight 467.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3912956
UniProt (similar protein)
O95271
pchembl
9.000 (~1.0 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.57 Da
LogP (Crippen) 5.81
H-bond donors 0
H-bond acceptors 6
TPSA 73.14 Ų
Rotatable bonds 4
Aromatic rings 4 / 6
Heavy atoms 35
Fraction sp³ C 0.36
Formula C₂₈H₂₉N₅O₂

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 73.1
  • −1 ≤ LogP ≤ 5 5.81
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 467.6
  • LogP ≤ 5 5.81
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 73.1
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](c3cnc4ccn(-c5ncccn5)c4c3)CC2)[C@H]1c1ccccc1
InChI 
InChI=1S/C28H29N5O2/c1-28(2)25(20-7-4-3-5-8-20)33(27(34)35-28)22-11-9-19(10-12-22)21-17-24-23(31-18-21)13-16-32(24)26-29-14-6-15-30-26/h3-8,13-19,22,25H,9-12H2,1-2H3/t19-,22+,25-/m0/s1
InChIKey 
FCVUTKPTZRWMKB-SWHJIRTISA-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
403247
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)