Ligand profile

CHEMBL3972891

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₂H₆₈Cl₄N₆O₁₄S₂
pchembl 8.30 ~5.0 nM
Mol. weight 1207.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3972891
UniProt (similar protein)
P48764
pchembl
8.300 (~5.0 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1207.09 Da
LogP (Crippen) 3.77
H-bond donors 6
H-bond acceptors 16
TPSA 252.86 Ų
Rotatable bonds 33
Aromatic rings 4 / 6
Heavy atoms 78
Fraction sp³ C 0.50
Formula C₅₂H₆₈Cl₄N₆O₁₄S₂

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 252.9
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1207.1
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 252.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C52H68Cl4N6O14S2/c1-61-31-43(41-27-37(53)29-47(55)45(41)33-61)35-5-3-7-39(25-35)77(67,68)59-11-15-73-19-23-75-21-17-71-13-9-57-51(65)49(63)50(64)52(66)58-10-14-72-18-22-76-24-20-74-16-12-60-78(69,70)40-8-4-6-36(26-40)44-32-62(2)34-46-42(44)28-38(54)30-48(46)56/h3-8,25-30,43-44,49-50,59-60,63-64H,9-24,31-34H2,1-2H3,(H,57,65)(H,58,66)/t43-,44-,49-,50-/m0/s1
InChIKey 
NXBYTETUXUSMHM-AHSOFXLDSA-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
762907
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)