Ligand profile

CHEMBL3941108

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₈₀H₁₀₅Cl₆N₁₁O₁₆S₃
pchembl 8.00 ~10.0 nM
Mol. weight 1785.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3941108
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 1785.70 Da
LogP (Crippen) 8.78
H-bond donors 7
H-bond acceptors 20
TPSA 323.25 Ų
Rotatable bonds 48
Aromatic rings 6 / 9
Heavy atoms 116
Fraction sp³ C 0.50
Formula C₈₀H₁₀₅Cl₆N₁₁O₁₆S₃

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 323.2
  • −1 ≤ LogP ≤ 5 8.78
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1785.7
  • LogP ≤ 5 8.78
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 48
  • TPSA ≤ 140 Ų 323.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CC(=O)NC(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChI 
InChI=1S/C80H105Cl6N11O16S3/c1-94(2)54-79(101)93-80(18-15-76(98)87-21-27-108-33-36-111-30-24-90-114(102,103)61-12-6-9-55(39-61)67-48-95(3)51-70-64(67)42-58(81)45-73(70)84,19-16-77(99)88-22-28-109-34-37-112-31-25-91-115(104,105)62-13-7-10-56(40-62)68-49-96(4)52-71-65(68)43-59(82)46-74(71)85)20-17-78(100)89-23-29-110-35-38-113-32-26-92-116(106,107)63-14-8-11-57(41-63)69-50-97(5)53-72-66(69)44-60(83)47-75(72)86/h6-14,39-47,67-69,90-92H,15-38,48-54H2,1-5H3,(H,87,98)(H,88,99)(H,89,100)(H,93,101)/t67-,68-,69-/m0/s1
InChIKey 
FCLKQSMQXSDJME-AZOUZOSFSA-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
763139
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)