Ligand profile

CHEMBL5920110

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₀H₆₂N₄O₁₃S
pchembl 7.90 ~12.6 nM
Mol. weight 839.02 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5920110
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 839.02 Da
LogP (Crippen) 0.57
H-bond donors 5
H-bond acceptors 14
TPSA 212.68 Ų
Rotatable bonds 30
Aromatic rings 2 / 4
Heavy atoms 58
Fraction sp³ C 0.65
Formula C₄₀H₆₂N₄O₁₃S

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 212.7
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 839.0
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 212.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
InChI 
InChI=1S/C40H62N4O13S/c1-2-51-22-23-55-27-24-52-19-14-41-39(47)36(45)37(46)40(48)42-15-20-53-25-28-56-29-26-54-21-16-43-58(49,50)33-12-10-32(11-13-33)57-38-34-9-5-4-8-31(34)30-35(38)44-17-6-3-7-18-44/h4-5,8-13,35-38,43,45-46H,2-3,6-7,14-30H2,1H3,(H,41,47)(H,42,48)/t35-,36+,37+,38-/m0/s1
InChIKey 
KKSZILRFGGFIKD-LQDUMDOSSA-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
763006
Binding sites
PF00999

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_3002.

PDB 2

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)