Ligand profile

CHEMBL4284462

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₇H₇₉N₇O₁₂S₂
pchembl 7.45 ~35.5 nM
Mol. weight 1118.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4284462
UniProt (similar protein)
P26433
pchembl
7.450 (~35.5 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1118.43 Da
LogP (Crippen) 4.24
H-bond donors 4
H-bond acceptors 15
TPSA 215.64 Ų
Rotatable bonds 32
Aromatic rings 4 / 8
Heavy atoms 78
Fraction sp³ C 0.54
Formula C₅₇H₇₉N₇O₁₂S₂

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 215.6
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 1118.4
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 32
  • TPSA ≤ 140 Ų 215.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChI 
InChI=1S/C57H79N7O12S2/c1-62(42-54(65)58-24-32-71-36-38-73-34-26-60-77(67,68)48-20-16-46(17-21-48)75-56-50-14-6-4-12-44(50)40-52(56)63-28-8-2-9-29-63)43-55(66)59-25-33-72-37-39-74-35-27-61-78(69,70)49-22-18-47(19-23-49)76-57-51-15-7-5-13-45(51)41-53(57)64-30-10-3-11-31-64/h4-7,12-23,52-53,56-57,60-61H,2-3,8-11,24-43H2,1H3,(H,58,65)(H,59,66)
InChIKey 
IEINEEDDPFHUAU-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)