Ligand profile

CHEMBL5815625

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₃₇H₅₅ClN₈O₈
pchembl 8.40 ~4.0 nM
Mol. weight 775.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5815625
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 775.35 Da
LogP (Crippen) 2.63
H-bond donors 4
H-bond acceptors 13
TPSA 187.87 Ų
Rotatable bonds 27
Aromatic rings 3 / 4
Heavy atoms 54
Fraction sp³ C 0.57
Formula C₃₇H₅₅ClN₈O₈

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 187.9
  • −1 ≤ LogP ≤ 5 2.63
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 775.3
  • LogP ≤ 5 2.63
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 187.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1
InChI 
InChI=1S/C37H55ClN8O8/c1-48-17-18-52-25-26-53-22-19-49-14-7-34(47)41-8-15-50-20-23-54-24-21-51-16-13-45-9-11-46(12-10-45)31-4-2-3-29(27-31)35-32-28-30(38)5-6-33(32)42-37(43-35)44-36(39)40/h2-6,27-28H,7-26H2,1H3,(H,41,47)(H4,39,40,42,43,44)
InChIKey 
LZDPKBMOZREWJW-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
762961
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)