Ligand profile

CHEMBL3392220

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4279 — hypothetical protein

Via homolog UniProt Q94696 Formula C₁₆H₂₉N₆O₇P
Mol. weight 448.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3392220
UniProt (similar protein)
Q94696
Target protein
VK055_4279

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 448.42 Da
LogP (Crippen) -0.51
H-bond donors 5
H-bond acceptors 11
TPSA 189.31 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 30
Fraction sp³ C 0.69
Formula C₁₆H₂₉N₆O₇P

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 189.3
  • −1 ≤ LogP ≤ 5 -0.51
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 448.4
  • LogP ≤ 5 -0.51
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 189.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C10H14N5O7P.C6H15N/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-4-7(5-2)6-3/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);4-6H2,1-3H3/t4-,6-,7+,10-;/m1./s1
InChIKey 
TXKKGKMRHHYQFD-CAMOTBBTSA-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
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF00501' 'PF13193

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_4279.

PDB 8

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

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)