Ligand profile

CHEMBL6016605

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt Q9H2K2 Formula C₂₄H₂₉N₅O₃
pchembl 9.43 ~0.4 nM
Mol. weight 435.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6016605
UniProt (similar protein)
Q9H2K2
pchembl
9.430 (~0.4 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.53 Da
LogP (Crippen) 2.74
H-bond donors 1
H-bond acceptors 6
TPSA 100.95 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.46
Formula C₂₄H₂₉N₅O₃

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 101.0
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.5
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 101.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1cc(C(=O)C2CCN(C(=O)CC(C)(C)Cc3nc4ccccc4c(=O)[nH]3)CC2)cn1
InChI 
InChI=1S/C24H29N5O3/c1-24(2,12-20-26-19-7-5-4-6-18(19)23(32)27-20)13-21(30)29-10-8-16(9-11-29)22(31)17-14-25-28(3)15-17/h4-7,14-16H,8-13H2,1-3H3,(H,26,27,32)
InChIKey 
JCXKRJIIGPWGFB-UHFFFAOYSA-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
884795
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)