Ligand profile

CHEMBL5170188

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₉H₆₄Cl₄N₆O₁₁S₂
pchembl 8.10 ~7.9 nM
Mol. weight 1119.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5170188
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1119.03 Da
LogP (Crippen) 6.11
H-bond donors 4
H-bond acceptors 13
TPSA 195.33 Ų
Rotatable bonds 30
Aromatic rings 4 / 6
Heavy atoms 72
Fraction sp³ C 0.49
Formula C₄₉H₆₄Cl₄N₆O₁₁S₂

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 195.3
  • −1 ≤ LogP ≤ 5 6.11
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1119.0
  • LogP ≤ 5 6.11
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 195.3
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)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C49H64Cl4N6O11S2/c1-58-31-43(41-27-37(50)29-47(52)45(41)33-58)35-5-3-7-39(25-35)71(61,62)56-11-15-67-19-23-69-21-17-65-13-9-54-49(60)55-10-14-66-18-22-70-24-20-68-16-12-57-72(63,64)40-8-4-6-36(26-40)44-32-59(2)34-46-42(44)28-38(51)30-48(46)53/h3-8,25-30,43-44,56-57H,9-24,31-34H2,1-2H3,(H2,54,55,60)/t43-,44-/m0/s1
InChIKey 
OXFMICNRYYAEKQ-CXNSMIOJSA-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)