Ligand profile

CHEMBL4285711

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₆₁H₈₇N₇O₁₄S₂
pchembl 7.35 ~44.7 nM
Mol. weight 1206.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4285711
UniProt (similar protein)
P26433
pchembl
7.350 (~44.7 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1206.54 Da
LogP (Crippen) 4.27
H-bond donors 4
H-bond acceptors 17
TPSA 234.10 Ų
Rotatable bonds 38
Aromatic rings 4 / 8
Heavy atoms 84
Fraction sp³ C 0.57
Formula C₆₁H₈₇N₇O₁₄S₂

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 234.1
  • −1 ≤ LogP ≤ 5 4.27
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 1206.5
  • LogP ≤ 5 4.27
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 38
  • TPSA ≤ 140 Ų 234.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N2CCCCC2)cc1
InChI 
InChI=1S/C61H87N7O14S2/c1-66(46-58(69)62-24-32-75-36-40-79-42-38-77-34-26-64-83(71,72)52-20-16-50(17-21-52)81-60-54-14-6-4-12-48(54)44-56(60)67-28-8-2-9-29-67)47-59(70)63-25-33-76-37-41-80-43-39-78-35-27-65-84(73,74)53-22-18-51(19-23-53)82-61-55-15-7-5-13-49(55)45-57(61)68-30-10-3-11-31-68/h4-7,12-23,56-57,60-61,64-65H,2-3,8-11,24-47H2,1H3,(H,62,69)(H,63,70)
InChIKey 
HLJUJPHIOFWWOT-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)