Ligand profile

CHEMBL3932568

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₇₃H₁₀₇Cl₂N₂₁O₁₄
pchembl 7.90 ~12.6 nM
Mol. weight 1573.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3932568
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1573.70 Da
LogP (Crippen) 1.90
H-bond donors 10
H-bond acceptors 25
TPSA 429.32 Ų
Rotatable bonds 52
Aromatic rings 6 / 8
Heavy atoms 110
Fraction sp³ C 0.53
Formula C₇₃H₁₀₇Cl₂N₂₁O₁₄

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 429.3
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1573.7
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 25
Veber's rules Fail
  • Rotatable bonds ≤ 10 52
  • TPSA ≤ 140 Ų 429.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)cc2)CC1
InChI 
InChI=1S/C73H107Cl2N21O14/c1-92(52-64(97)80-14-30-101-38-40-103-32-16-82-72(99)84-18-34-105-42-46-109-48-44-107-36-28-93-20-24-95(25-21-93)58-8-2-54(3-9-58)66-60-50-56(74)6-12-62(60)86-70(88-66)90-68(76)77)53-65(98)81-15-31-102-39-41-104-33-17-83-73(100)85-19-35-106-43-47-110-49-45-108-37-29-94-22-26-96(27-23-94)59-10-4-55(5-11-59)67-61-51-57(75)7-13-63(61)87-71(89-67)91-69(78)79/h2-13,50-51H,14-49,52-53H2,1H3,(H,80,97)(H,81,98)(H2,82,84,99)(H2,83,85,100)(H4,76,77,86,88,90)(H4,78,79,87,89,91)
InChIKey 
SFNOBXIQGHOODI-UHFFFAOYSA-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)