Ligand profile

CHEMBL3935315

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₇₉H₁₀₈Cl₆N₁₃O₁₅S₃⁺
pchembl 8.10 ~7.9 nM
Mol. weight 1788.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3935315
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1788.73 Da
LogP (Crippen) 9.19
H-bond donors 9
H-bond acceptors 18
TPSA 327.00 Ų
Rotatable bonds 48
Aromatic rings 6 / 9
Heavy atoms 116
Fraction sp³ C 0.51
Formula C₇₉H₁₀₈Cl₆N₁₃O₁₅S₃⁺

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 327.0
  • −1 ≤ LogP ≤ 5 9.19
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1788.7
  • LogP ≤ 5 9.19
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 48
  • TPSA ≤ 140 Ų 327.0
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)NCCOCCOCCNC(=O)NCCC[N+](C)(CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
InChI 
InChI=1S/C79H107Cl6N13O15S3/c1-95-50-68(65-44-59(80)47-74(83)71(65)53-95)56-11-5-14-62(41-56)114(102,103)92-23-32-111-38-35-108-29-20-89-77(99)86-17-8-26-98(4,27-9-18-87-78(100)90-21-30-109-36-39-112-33-24-93-115(104,105)63-15-6-12-57(42-63)69-51-96(2)54-72-66(69)45-60(81)48-75(72)84)28-10-19-88-79(101)91-22-31-110-37-40-113-34-25-94-116(106,107)64-16-7-13-58(43-64)70-52-97(3)55-73-67(70)46-61(82)49-76(73)85/h5-7,11-16,41-49,68-70,92-94H,8-10,17-40,50-55H2,1-4H3,(H5-,86,87,88,89,90,91,99,100,101)/p+1/t68-,69-,70-/m0/s1
InChIKey 
WXCCSPRGGWAWEV-BQGKCZGUSA-O

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
763107
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)