Ligand profile

CHEMBL5800421

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₁H₆₀ClN₁₁O₁₃
pchembl 7.90 ~12.6 nM
Mol. weight 950.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5800421
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 950.45 Da
LogP (Crippen) -0.35
H-bond donors 9
H-bond acceptors 16
TPSA 323.47 Ų
Rotatable bonds 35
Aromatic rings 3 / 3
Heavy atoms 66
Fraction sp³ C 0.51
Formula C₄₁H₆₀ClN₁₁O₁₃

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 323.5
  • −1 ≤ LogP ≤ 5 -0.35
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 950.4
  • LogP ≤ 5 -0.35
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 35
  • TPSA ≤ 140 Ų 323.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1cccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)c1)CC(=O)O
InChI 
InChI=1S/C41H60ClN11O13/c1-45-34(54)25-52(27-36(56)57)10-11-53(28-37(58)59)26-35(55)46-7-12-61-15-16-62-13-8-47-41(60)48-9-14-63-17-18-64-19-20-65-21-22-66-31-4-2-3-29(23-31)38-32-24-30(42)5-6-33(32)49-40(50-38)51-39(43)44/h2-6,23-24H,7-22,25-28H2,1H3,(H,45,54)(H,46,55)(H,56,57)(H,58,59)(H2,47,48,60)(H4,43,44,49,50,51)
InChIKey 
KCOSOYIKLYSNFY-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
762984
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)