Ligand profile

CHEMBL3948263

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₈H₉₆Cl₂N₁₆O₁₃
pchembl 8.58 ~2.6 nM
Mol. weight 1416.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3948263
UniProt (similar protein)
P48764
pchembl
8.580 (~2.6 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(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN4CCN(c5ccc(-c6nc(NC(=N)N)nc7ccc(Cl)cc67)cc5)CC4)CC3)cc2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C68H96Cl2N16O13/c69-53-5-11-59-57(49-53)63(79-67(77-59)81-65(71)72)51-1-7-55(8-2-51)85-21-17-83(18-22-85)25-31-93-37-43-97-41-35-91-29-15-75-61(87)13-27-89-33-39-95-45-47-99-48-46-96-40-34-90-28-14-62(88)76-16-30-92-36-42-98-44-38-94-32-26-84-19-23-86(24-20-84)56-9-3-52(4-10-56)64-58-50-54(70)6-12-60(58)78-68(80-64)82-66(73)74/h1-12,49-50H,13-48H2,(H,75,87)(H,76,88)(H4,71,72,77,79,81)(H4,73,74,78,80,82)
InChIKey 
VKGQJXGXOKTUGD-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)