Ligand profile

CHEMBL790

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O15245 Formula C₂₂H₃₀Cl₂N₁₀
pchembl 6.68 ~208.9 nM
Mol. weight 505.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL790
UniProt (similar protein)
O15245
pchembl
6.680 (~208.9 nM)
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.46 Da
LogP (Crippen) 4.18
H-bond donors 10
H-bond acceptors 4
TPSA 167.58 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 34
Fraction sp³ C 0.27
Formula C₂₂H₃₀Cl₂N₁₀

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 167.6
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 505.5
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 167.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI 
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
InChIKey 
GHXZTYHSJHQHIJ-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
Binding sites
PF00083

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_0737.

ChEMBL 50

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)