Ligand profile

CHEMBL3968241

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P26433 Formula C₅₆H₇₈N₈O₁₂S₂
pchembl 8.60 ~2.5 nM
Mol. weight 1119.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3968241
UniProt (similar protein)
P26433
pchembl
8.600 (~2.5 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1119.42 Da
LogP (Crippen) 4.67
H-bond donors 6
H-bond acceptors 14
TPSA 236.46 Ų
Rotatable bonds 33
Aromatic rings 4 / 8
Heavy atoms 78
Fraction sp³ C 0.54
Formula C₅₆H₇₈N₈O₁₂S₂

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 236.5
  • −1 ≤ LogP ≤ 5 4.67
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1119.4
  • LogP ≤ 5 4.67
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 236.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCC2)cc1
InChI 
InChI=1S/C56H78N8O12S2/c65-55(59-25-33-71-37-39-73-35-27-61-77(67,68)47-19-15-45(16-20-47)75-53-49-13-3-1-11-43(49)41-51(53)63-29-7-8-30-63)57-23-5-6-24-58-56(66)60-26-34-72-38-40-74-36-28-62-78(69,70)48-21-17-46(18-22-48)76-54-50-14-4-2-12-44(50)42-52(54)64-31-9-10-32-64/h1-4,11-22,51-54,61-62H,5-10,23-42H2,(H2,57,59,65)(H2,58,60,66)/t51-,52-,53-,54-/m0/s1
InChIKey 
CPVSFQRRLBMAES-GQYFIECQSA-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
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)