Ligand profile

CHEMBL5861528

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₃₅H₅₁ClN₈O₇
pchembl 8.55 ~2.8 nM
Mol. weight 731.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5861528
UniProt (similar protein)
P48764
pchembl
8.550 (~2.8 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 731.29 Da
LogP (Crippen) 2.61
H-bond donors 4
H-bond acceptors 12
TPSA 178.64 Ų
Rotatable bonds 24
Aromatic rings 3 / 4
Heavy atoms 51
Fraction sp³ C 0.54
Formula C₃₅H₅₁ClN₈O₇

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 178.6
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 731.3
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 178.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1
InChI 
InChI=1S/C35H51ClN8O7/c1-46-17-18-50-22-19-47-14-7-32(45)39-8-15-48-20-23-51-24-21-49-16-13-43-9-11-44(12-10-43)29-4-2-3-27(25-29)33-30-26-28(36)5-6-31(30)40-35(41-33)42-34(37)38/h2-6,25-26H,7-24H2,1H3,(H,39,45)(H4,37,38,40,41,42)
InChIKey 
WFOMVCYZRPCUFT-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
762943
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_5137.

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)