Ligand profile

CHEMBL3970997

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₅₆H₇₆N₆O₁₄S₂
pchembl 8.10 ~7.9 nM
Mol. weight 1121.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3970997
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1121.39 Da
LogP (Crippen) 3.03
H-bond donors 6
H-bond acceptors 16
TPSA 252.86 Ų
Rotatable bonds 31
Aromatic rings 4 / 8
Heavy atoms 78
Fraction sp³ C 0.54
Formula C₅₆H₇₆N₆O₁₄S₂

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 252.9
  • −1 ≤ LogP ≤ 5 3.03
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1121.4
  • LogP ≤ 5 3.03
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 252.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)[C@H](O)[C@@H](O)C(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
InChI 
InChI=1S/C56H76N6O14S2/c63-51(55(65)57-23-31-71-35-37-73-33-25-59-77(67,68)45-19-15-43(16-20-45)75-53-47-13-5-3-11-41(47)39-49(53)61-27-7-1-8-28-61)52(64)56(66)58-24-32-72-36-38-74-34-26-60-78(69,70)46-21-17-44(18-22-46)76-54-48-14-6-4-12-42(48)40-50(54)62-29-9-2-10-30-62/h3-6,11-22,49-54,59-60,63-64H,1-2,7-10,23-40H2,(H,57,65)(H,58,66)/t49-,50-,51+,52+,53-,54-/m0/s1
InChIKey 
HDGZWIAEZJRQLN-OHAFZUPBSA-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
763090
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)