Ligand profile

CHEMBL3950900

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₈H₉₆Cl₂N₁₆O₁₃
pchembl 8.55 ~2.8 nM
Mol. weight 1416.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3950900
UniProt (similar protein)
P48764
pchembl
8.550 (~2.8 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1416.52 Da
LogP (Crippen) 4.96
H-bond donors 8
H-bond acceptors 23
TPSA 348.05 Ų
Rotatable bonds 48
Aromatic rings 6 / 8
Heavy atoms 99
Fraction sp³ C 0.53
Formula C₆₈H₉₆Cl₂N₁₆O₁₃

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 348.0
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1416.5
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 23
Veber's rules Fail
  • Rotatable bonds ≤ 10 48
  • TPSA ≤ 140 Ų 348.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5cccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C68H96Cl2N16O13/c69-53-7-9-59-57(49-53)63(79-67(77-59)81-65(71)72)51-3-1-5-55(47-51)85-19-15-83(16-20-85)23-29-93-35-41-97-39-33-91-27-13-75-61(87)11-25-89-31-37-95-43-45-99-46-44-96-38-32-90-26-12-62(88)76-14-28-92-34-40-98-42-36-94-30-24-84-17-21-86(22-18-84)56-6-2-4-52(48-56)64-58-50-54(70)8-10-60(58)78-68(80-64)82-66(73)74/h1-10,47-50H,11-46H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKey 
XSXGLPWIFIVMPW-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)