Ligand profile

CHEMBL5828476

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₂H₆₅ClN₁₂O₉
pchembl 8.20 ~6.3 nM
Mol. weight 917.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5828476
UniProt (similar protein)
P48764
pchembl
8.200 (~6.3 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 917.51 Da
LogP (Crippen) 0.57
H-bond donors 7
H-bond acceptors 15
TPSA 252.11 Ų
Rotatable bonds 31
Aromatic rings 3 / 4
Heavy atoms 64
Fraction sp³ C 0.57
Formula C₄₂H₆₅ClN₁₂O₉

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 252.1
  • −1 ≤ LogP ≤ 5 0.57
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 917.5
  • LogP ≤ 5 0.57
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 252.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCNC(=O)CN(C)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1
InChI 
InChI=1S/C42H65ClN12O9/c1-53(30-37(56)46-8-17-59-2)31-38(57)47-9-18-60-22-23-61-19-10-48-42(58)49-11-20-62-24-26-64-27-25-63-21-16-54-12-14-55(15-13-54)34-5-3-4-32(28-34)39-35-29-33(43)6-7-36(35)50-41(51-39)52-40(44)45/h3-7,28-29H,8-27,30-31H2,1-2H3,(H,46,56)(H,47,57)(H2,48,49,58)(H4,44,45,50,51,52)
InChIKey 
WGQLMPGAHQTGDI-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
Activity
762980
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)