Ligand profile

CHEMBL3911722

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₂H₇₂Cl₂N₈O₁₂S₂
pchembl 8.30 ~5.0 nM
Mol. weight 1136.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3911722
UniProt (similar protein)
P48764
pchembl
8.300 (~5.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1136.23 Da
LogP (Crippen) 4.91
H-bond donors 6
H-bond acceptors 14
TPSA 236.46 Ų
Rotatable bonds 33
Aromatic rings 4 / 6
Heavy atoms 76
Fraction sp³ C 0.50
Formula C₅₂H₇₂Cl₂N₈O₁₂S₂

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 236.5
  • −1 ≤ LogP ≤ 5 4.91
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1136.2
  • LogP ≤ 5 4.91
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 236.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2ccc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)ccc4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C52H72Cl2N8O12S2/c1-61(2)47-33-37-7-9-39(53)35-45(37)49(47)73-41-11-15-43(16-12-41)75(65,66)59-23-27-71-31-29-69-25-21-57-51(63)55-19-5-6-20-56-52(64)58-22-26-70-30-32-72-28-24-60-76(67,68)44-17-13-42(14-18-44)74-50-46-36-40(54)10-8-38(46)34-48(50)62(3)4/h7-18,35-36,47-50,59-60H,5-6,19-34H2,1-4H3,(H2,55,57,63)(H2,56,58,64)/t47-,48-,49-,50-/m0/s1
InChIKey 
OJQHQFRKWKEPCP-SIAPTGDMSA-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
763118
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)