Ligand profile

CHEMBL3921641

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₂H₆₈Cl₂N₆O₁₂S₂
pchembl 8.50 ~3.2 nM
Mol. weight 1104.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3921641
UniProt (similar protein)
P48764
pchembl
8.500 (~3.2 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1104.19 Da
LogP (Crippen) 4.67
H-bond donors 4
H-bond acceptors 14
TPSA 212.40 Ų
Rotatable bonds 30
Aromatic rings 4 / 7
Heavy atoms 74
Fraction sp³ C 0.50
Formula C₅₂H₆₈Cl₂N₆O₁₂S₂

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 212.4
  • −1 ≤ LogP ≤ 5 4.67
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 1104.2
  • LogP ≤ 5 4.67
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 212.4
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)COCC(=O)NCCOCCOCCNS(=O)(=O)c3ccc(O[C@H]4c5ccccc5C[C@@H]4N4CCCCC4)cc3)c2)C1
InChI 
InChI=1S/C52H68Cl2N6O12S2/c1-59-34-46(45-32-40(53)33-48(54)47(45)35-59)38-9-7-10-43(30-38)74(65,66)58-19-25-70-29-27-68-23-17-56-51(62)37-71-36-50(61)55-16-22-67-26-28-69-24-18-57-73(63,64)42-14-12-41(13-15-42)72-52-44-11-4-3-8-39(44)31-49(52)60-20-5-2-6-21-60/h3-4,7-15,30,32-33,46,49,52,57-58H,2,5-6,16-29,31,34-37H2,1H3,(H,55,61)(H,56,62)/t46-,49-,52-/m0/s1
InChIKey 
GILFWXCQUSABFE-JZAWHBJUSA-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
763088
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)