Ligand profile

CHEMBL3976660

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₀H₆₄Cl₄N₆O₁₄S₂
pchembl 8.00 ~10.0 nM
Mol. weight 1179.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3976660
UniProt (similar protein)
P48764
pchembl
8.000 (~10.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1179.04 Da
LogP (Crippen) 3.79
H-bond donors 6
H-bond acceptors 16
TPSA 252.86 Ų
Rotatable bonds 31
Aromatic rings 4 / 6
Heavy atoms 76
Fraction sp³ C 0.48
Formula C₅₀H₆₄Cl₄N₆O₁₄S₂

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 3.79
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1179.0
  • LogP ≤ 5 3.79
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 252.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C50H64Cl4N6O14S2/c1-59(2)43-29-37-39(25-31(51)27-41(37)53)47(43)73-33-5-9-35(10-6-33)75(65,66)57-15-19-71-23-21-69-17-13-55-49(63)45(61)46(62)50(64)56-14-18-70-22-24-72-20-16-58-76(67,68)36-11-7-34(8-12-36)74-48-40-26-32(52)28-42(54)38(40)30-44(48)60(3)4/h5-12,25-28,43-48,57-58,61-62H,13-24,29-30H2,1-4H3,(H,55,63)(H,56,64)/t43-,44-,45+,46+,47-,48-/m0/s1
InChIKey 
BHWZBVIJOHTEQU-XKKFLGBRSA-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
763183
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_3002.

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)