Ligand profile

CHEMBL4280721

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₆₆H₉₄N₈O₁₈S₂
pchembl 7.65 ~22.4 nM
Mol. weight 1351.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4280721
UniProt (similar protein)
P26433
pchembl
7.650 (~22.4 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1351.65 Da
LogP (Crippen) 3.11
H-bond donors 6
H-bond acceptors 20
TPSA 311.94 Ų
Rotatable bonds 45
Aromatic rings 4 / 8
Heavy atoms 94
Fraction sp³ C 0.58
Formula C₆₆H₉₄N₈O₁₈S₂

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 311.9
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1351.6
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 45
  • TPSA ≤ 140 Ų 311.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChI 
InChI=1S/C66H94N8O18S2/c75-61(67-23-33-85-37-41-89-43-39-87-35-25-69-93(81,82)55-19-15-53(16-20-55)91-65-57-13-5-3-11-51(57)45-59(65)73-27-7-1-8-28-73)47-71(49-63(77)78)31-32-72(50-64(79)80)48-62(76)68-24-34-86-38-42-90-44-40-88-36-26-70-94(83,84)56-21-17-54(18-22-56)92-66-58-14-6-4-12-52(58)46-60(66)74-29-9-2-10-30-74/h3-6,11-22,59-60,65-66,69-70H,1-2,7-10,23-50H2,(H,67,75)(H,68,76)(H,77,78)(H,79,80)
InChIKey 
QDDMRIIEWZQYBP-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_0145.

PDB 4

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)