Ligand profile

CHEMBL3960838

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₆₁H₈₆N₆O₁₄S₂
pchembl 8.70 ~2.0 nM
Mol. weight 1191.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3960838
UniProt (similar protein)
P26433
pchembl
8.700 (~2.0 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1191.52 Da
LogP (Crippen) 5.36
H-bond donors 4
H-bond acceptors 16
TPSA 230.86 Ų
Rotatable bonds 36
Aromatic rings 4 / 8
Heavy atoms 83
Fraction sp³ C 0.57
Formula C₆₁H₈₆N₆O₁₄S₂

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 230.9
  • −1 ≤ LogP ≤ 5 5.36
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1191.5
  • LogP ≤ 5 5.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 36
  • TPSA ≤ 140 Ų 230.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1)C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C@@H]2N2CCCCC2)cc1
InChI 
InChI=1S/C61H86N6O14S2/c1-61(2,59(68)62-25-33-74-37-41-78-43-39-76-35-27-64-82(70,71)51-21-17-49(18-22-51)80-57-53-15-7-5-13-47(53)45-55(57)66-29-9-3-10-30-66)60(69)63-26-34-75-38-42-79-44-40-77-36-28-65-83(72,73)52-23-19-50(20-24-52)81-58-54-16-8-6-14-48(54)46-56(58)67-31-11-4-12-32-67/h5-8,13-24,55-58,64-65H,3-4,9-12,25-46H2,1-2H3,(H,62,68)(H,63,69)/t55-,56-,57-,58-/m0/s1
InChIKey 
MQDGMSYFYJEYAE-FFWKYUIQSA-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)